1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide

C21H19ClN4O — CID 39858414

IUPAC1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H19ClN4O/c1-15-19(20(22)26(24-15)14-17-6-4-3-5-7-17)21(27)25(2)13-18-10-8-16(12-23)9-11-18/h3-11H,13-14H2,1-2H3
InChIKeyXAMFZSLCDGOZFT-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.04
Rot. Bonds5

About 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide (PubChem CID 39858414) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
PubChem CID39858414
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)Cc1ccc(C#N)cc1
InChIInChI=1S/C21H19ClN4O/c1-15-19(20(22)26(24-15)14-17-6-4-3-5-7-17)21(27)25(2)13-18-10-8-16(12-23)9-11-18/h3-11H,13-14H2,1-2H3
InChIKeyXAMFZSLCDGOZFT-UHFFFAOYSA-N
XLogP4.04
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-5-chloro-N,3-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 31798730
1-benzyl-N-[(4-methoxyphenyl)methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 29219521
1-benzyl-5-chloro-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777237
1-benzyl-N-[2-(benzylamino)-2-oxoethyl]-5-chloro-N,3-dimethylpyrazole-4-carboxamide
CID 154861363
[2-(4-cyanoanilino)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8575890
N,1-dibenzyl-5-chloro-N-(2-methoxyethyl)-3-methylpyrazole-4-carboxamide
CID 134028333
1-[(2-chlorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]-N,3,5-trimethylpyrazole-4-carboxamide
CID 35591804
1-benzyl-5-chloro-N-cycloheptyl-N,3-dimethylpyrazole-4-carboxamide
CID 55469052
5-chloro-N-[(4-ethoxyphenyl)methyl]-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 27822859
(2-cyanophenyl)methyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8844805
1-benzyl-5-chloro-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethylpyrazole-4-carboxamide
CID 31362530
N-[(4-cyanophenyl)methyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 39858071

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide (CID 39858414) is 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)N(C)Cc1ccc(C#N)cc1.
What is the InChIKey of 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide?
The InChIKey is XAMFZSLCDGOZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-15-19(20(22)26(24-15)14-17-6-4-3-5-7-17)21(27)25(2)13-18-10-8-16(12-23)9-11-18/h3-11H,13-14H2,1-2H3.
What are the key properties of 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide?
1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-[(4-cyanophenyl)methyl]-N,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 39858414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).