Summary

IMPPAT Phytochemical identifier: IMPHY015175

Phytochemical name: 1-Benzyl-3,4,5-trimethyl-1H-pyrazole

Synonymous chemical names:
1-benzyl-3,4,5-trimethyl-1h-pyrazole

External chemical identifiers:
CID:563178, ZINC:ZINC000040415117, SureChEMBL:SCHEMBL12281117

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Chemical structure information

SMILES:
Cc1nn(c(c1C)C)Cc1ccccc1

InChI:
InChI=1S/C13H16N2/c1-10-11(2)14-15(12(10)3)9-13-7-5-4-6-8-13/h4-8H,9H2,1-3H3

InChIKey:
KDGAKYBYIHVBDF-UHFFFAOYSA-N

DeepSMILES:
Ccnncc5C))C))Ccccccc6

Functional groups:
cnn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cn2cccn2)cc1

Scaffold Graph/Node level:
C1CCC(CN2CCCN2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.899

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Chemical structure download