3-(2-methylphenyl)-1H-pyrazole

• ChemBase ID: 87844
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c(c2c(cccc2)C)cc[nH]1
• Canonical SMILES: Cc1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C10H10N2/c1-8-4-2-3-5-9(8)10-6-7-11-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: ULGVTFHMCLFGSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-methylphenyl)-1H-pyrazole
• Synonyms: 3-(2-Methylphenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD03094644
• PubChem SID: 162074884
• PubChem CID: 2736932

CALCULATED PROPERTIES

• Acid pKa: 14.837981
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8237467
• LogD (pH = 7.4): 2.8239245
• Log P: 2.823927
• Molar Refractivity: 49.5508 cm^3
• Polarizability: 19.931437 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant