1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide

C19H21ClN4O — CID 78830551

IUPAC1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H21ClN4O/c1-14-16(18(25)22-19(13-21)10-6-3-7-11-19)17(20)24(23-14)12-15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,22,25)
InChIKeyRZTDMQLXOAARTK-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.85
Rot. Bonds4

About 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide (PubChem CID 78830551) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide
PubChem CID78830551
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C19H21ClN4O/c1-14-16(18(25)22-19(13-21)10-6-3-7-11-19)17(20)24(23-14)12-15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,22,25)
InChIKeyRZTDMQLXOAARTK-UHFFFAOYSA-N
XLogP3.85
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471564
1-benzyl-5-chloro-N-(2-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78803331
1-benzyl-N-(1-cyanocyclohexyl)pyrazole-4-carboxamide
CID 78830290
1-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methylpyrazole-4-carboxamide
CID 78800646
N-[4-(azepan-1-yl)phenyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 9279016
1-benzyl-5-chloro-N-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8893300
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904455
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
N-[(1R)-1-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 7929420
N-[2-(1-adamantyl)ethyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carboxamide
CID 26212147
N'-[2-(1-adamantyl)acetyl]-1-benzyl-5-chloro-3-methylpyrazole-4-carbohydrazide
CID 26260510
1-benzyl-5-chloro-N-cycloheptyl-N,3-dimethylpyrazole-4-carboxamide
CID 55469052

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide (CID 78830551) is 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is RZTDMQLXOAARTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-14-16(18(25)22-19(13-21)10-6-3-7-11-19)17(20)24(23-14)12-15-8-4-2-5-9-15/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,22,25).
What are the key properties of 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-(1-cyanocyclohexyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 78830551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).