2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide

C14H13ClN4O — CID 141451700

IUPAC2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cccc(C)c1-n1nc(C#N)cc1NC(=O)CCl
InChIInChI=1S/C14H13ClN4O/c1-9-4-3-5-10(2)14(9)19-12(17-13(20)7-15)6-11(8-16)18-19/h3-6H,7H2,1-2H3,(H,17,20)
InChIKeyWDRSMXVSECGCHU-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide

2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide (PubChem CID 141451700) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide
PubChem CID141451700
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cccc(C)c1-n1nc(C#N)cc1NC(=O)CCl
InChIInChI=1S/C14H13ClN4O/c1-9-4-3-5-10(2)14(9)19-12(17-13(20)7-15)6-11(8-16)18-19/h3-6H,7H2,1-2H3,(H,17,20)
InChIKeyWDRSMXVSECGCHU-UHFFFAOYSA-N
XLogP2.54
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide 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 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide (CID 141451700) is 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide is Cc1cccc(C)c1-n1nc(C#N)cc1NC(=O)CCl.
What is the InChIKey of 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is WDRSMXVSECGCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9-4-3-5-10(2)14(9)19-12(17-13(20)7-15)6-11(8-16)18-19/h3-6H,7H2,1-2H3,(H,17,20).
What are the key properties of 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide?
2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 288.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-cyano-1-(2,6-dimethylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 141451700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).