5-methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride

• ChemBase ID: 80645
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)Cl)C
• Canonical SMILES: ClC(=O)c1cnn(c1C)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-8-10(11(12)15)7-13-14(8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: VWZLNKSEPOXZKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride
• IUPAC Traditional name: 5-methyl-1-phenylpyrazole-4-carbonyl chloride
• Synonyms: 5-methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride

Database IDs

• CAS Number: 205113-77-5
• MDL Number: MFCD02677692
• PubChem SID: 162067765
• PubChem CID: 2776434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4495206
• LogD (pH = 7.4): 2.449538
• Log P: 2.4495382
• Molar Refractivity: 60.6841 cm^3
• Polarizability: 22.919851 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true