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4-(4-iodo-1h-pyrazol-1-yl)piperidine

fo-76b17090e64c72d2

Identity

Type
Neutral molecule
CAS
1229457-94-6
EC
639-824-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-(4-iodo-1h-pyrazol-1-yl)piperidine

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GYYVRUODGBPRHC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2
IUPAC name chemrof:IUPAC_name 4-(4-iodo-1h-pyrazol-1-yl)piperidine
Molecular formula chemrof:molecular_formula C8H12IN3
Molecular mass chemrof:molecular_mass 277.109
Monoisotopic mass chemrof:monoisotopic_mass 277.007595
SMILES string chemrof:smiles_string Ic1cnn(C2CCNCC2)c1

Known URLs

7

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1229457-94-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.167.468 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50893742 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4582543 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.047.691C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/53256681 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81987761 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
84125454-1100-4293-b2c5-7b9bb345f18d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0e3c86dc-fcb7-442a-9c59-f8e4f1ab59fb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ecb1f9c3-7c5a-4b20-8da8-d88cd1788d39 Environmental → Air → Indoor EF 3.1 kg 2
d5a2025a-b529-44cb-aba2-b1a3274d9627 Environmental → Air → Long-term EF 3.1 kg 0
0c455b57-39c9-4848-ac56-4f43d6610885 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8309ca4b-dbd4-4b0f-8864-fe8585b4b714 Environmental → Air → Unknown EF 3.1 kg 2
cb632185-e381-42aa-8c7f-a05f57c18e64 Environmental → Ground → Agricultural EF 3.1 kg 2
6d2ce632-3fd4-44b4-911b-b243cd1495bd Environmental → Ground → Non-agricultural EF 3.1 kg 2
24fe147f-2c1d-481a-b152-cc7ef2e67a0e Environmental → Ground → Unknown EF 3.1 kg 2
6581ca0a-ee61-41ce-992c-e6d0e7b7ca9f Environmental → Water → Long-term EF 3.1 kg 0
ee55e037-b17e-4364-982e-fe41fc2d087c Environmental → Water → Ocean EF 3.1 kg 2
30c13a81-c5a5-453f-a0bf-ce66d9d77a78 Environmental → Water → Surface water EF 3.1 kg 2
e64d1317-6ae7-455b-adb4-aacde166969d Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-76b17090e64c72d2",
  "prefLabel": [
    {
      "@value": "4-(4-iodo-1h-pyrazol-1-yl)piperidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Piperidine, 4-(4-iodo-1H-pyrazol-1-yl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1229457-94-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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        "C8H12IN3"
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      "attested_by": {
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
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    },
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    "https://w3id.org/chemrof/inchi2d_string": {
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    "https://w3id.org/chemrof/IUPAC_name": {
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      ],
      "provenance": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      ],
      "provenance": [
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      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
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      "@value": [
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      ],
      "provenance": [
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        },
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus",
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.047.691C",
      "provenance": {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0c455b57-39c9-4848-ac56-4f43d6610885",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "types": [
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      "provenance": {
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      }
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  },
  "classifications": {
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        "1229457-94-6"
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      "rdfs:seeAlso": [
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      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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