3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 92927
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: n1c(c(c(n1c1ccccc1)C)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H11ClN2O/c1-8-11(12(13)16)9(2)15(14-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: ZXGKKAOCGAUUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-phenyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 3,5-dimethyl-1-phenylpyrazole-4-carbonyl chloride
• Synonyms: 3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 61226-20-8
• MDL Number: MFCD03421620
• PubChem SID: 162079625
• PubChem CID: 7537690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5807347
• LogD (pH = 7.4): 2.5809062
• Log P: 2.5809083
• Molar Refractivity: 65.2756 cm^3
• Polarizability: 24.68041 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57.5-58.5°C