2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetamide

• ChemBase ID: 14150
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: n1(c2cc(c(cc2)C)C)c(c(c(n1)C)NC(=O)CCl)C
• Canonical SMILES: ClCC(=O)Nc1c(C)nn(c1C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H18ClN3O/c1-9-5-6-13(7-10(9)2)19-12(4)15(11(3)18-19)17-14(20)8-16/h5-7H,8H2,1-4H3,(H,17,20)
• InChIKey: YPCVIYNVTHOFDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[1-(3,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
• Synonyms: 2-Chloro-N-[1-(3,4-dimethyl-phenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-acetamide

Database IDs

• MDL Number: MFCD05237220
• PubChem SID: 160977457
• PubChem CID: 1119768

CALCULATED PROPERTIES

• Acid pKa: 11.376544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.191593
• LogD (pH = 7.4): 3.1918454
• Log P: 3.1918929
• Molar Refractivity: 83.8595 cm^3
• Polarizability: 31.156391 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false