4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide

C21H19ClN4O — CID 57396618

IUPAC4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H19ClN4O/c1-13-19(10-15-4-6-16(7-5-15)21(27)24-3)14(2)26(25-13)18-9-8-17(12-23)20(22)11-18/h4-9,11H,10H2,1-3H3,(H,24,27)
InChIKeyJGFSAEQPUVZUQS-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.96
Rot. Bonds4

About 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide

4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (PubChem CID 57396618) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
PubChem CID57396618
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIInChI=1S/C21H19ClN4O/c1-13-19(10-15-4-6-16(7-5-15)21(27)24-3)14(2)26(25-13)18-9-8-17(12-23)20(22)11-18/h4-9,11H,10H2,1-3H3,(H,24,27)
InChIKeyJGFSAEQPUVZUQS-UHFFFAOYSA-N
XLogP3.96
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide (CID 57396618) is 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1.
What is the InChIKey of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
The InChIKey is JGFSAEQPUVZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-13-19(10-15-4-6-16(7-5-15)21(27)24-3)14(2)26(25-13)18-9-8-17(12-23)20(22)11-18/h4-9,11H,10H2,1-3H3,(H,24,27).
What are the key properties of 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide?
4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide has a molecular weight of 378.86 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 57396618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).