5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 83159
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1(c2ccccc2C)c(c(C(=O)Cl)cn1)C
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(=O)Cl
• InChI: InChI=1S/C12H11ClN2O/c1-8-5-3-4-6-11(8)15-9(2)10(7-14-15)12(13)16/h3-7H,1-2H3
• InChIKey: MHSWLGGUNFSGJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl chloride
• Synonyms: 5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 423768-42-7
• MDL Number: MFCD03407351
• PubChem SID: 162070278
• PubChem CID: 2779737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9629421
• LogD (pH = 7.4): 2.9629593
• Log P: 2.9629595
• Molar Refractivity: 65.7253 cm^3
• Polarizability: 24.682175 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true