1-(4-chlorophenyl)-5-methyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 80452
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: n1(c2ccc(cc2)Cl)c(c(cn1)C(=O)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1ncc(c1C)C(=O)Cl
• InChI: InChI=1S/C11H8Cl2N2O/c1-7-10(11(13)16)6-14-15(7)9-4-2-8(12)3-5-9/h2-6H,1H3
• InChIKey: KUQHQFYKJPXTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 288252-38-0
• MDL Number: MFCD03407325
• PubChem SID: 162067572
• PubChem CID: 2776128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0535653
• LogD (pH = 7.4): 3.0535827
• Log P: 3.053583
• Molar Refractivity: 65.4889 cm^3
• Polarizability: 24.809017 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%