Summary

IMPPAT Phytochemical identifier: IMPHY017194

Phytochemical name: 4-(4-Fluorophenyl)-1H-pyrazol-5-amine

Synonymous chemical names:
diisooctylphthalate

External chemical identifiers:
CID:201772, ChEMBL:CHEMBL1890883, ZINC:ZINC000006737397, SureChEMBL:SCHEMBL3472474, MolPort-046-589-550

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Chemical structure information

SMILES:
Fc1ccc(cc1)c1cn[nH]c1N

InChI:
InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-12-13-9(8)11/h1-5H,(H3,11,12,13)

InChIKey:
SIXWIUJQBBANGK-UHFFFAOYSA-N

DeepSMILES:
Fcccccc6))ccn[nH]c5N

Functional groups:
cF, cN, cn[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2cn[nH]c2)cc1

Scaffold Graph/Node level:
C1CCC(C2CNNC2)CC1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Pyrazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: -1.503

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Chemical structure download