3-(4-methylphenyl)-1H-pyrazole

• ChemBase ID: 43329
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: n1c(cc[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C10H10N2/c1-8-2-4-9(5-3-8)10-6-7-11-12-10/h2-7H,1H3,(H,11,12)
• InChIKey: VOMXXXBTALQTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-methylphenyl)-1H-pyrazole
• Synonyms: 3-(4-Methylphenyl)-1H-pyrazole; 3-(4-Methylphenyl)pyrazole

Database IDs

• CAS Number: 59843-75-3
• MDL Number: MFCD00665963
• PubChem SID: 162048092
• PubChem CID: 2725023

CALCULATED PROPERTIES

• Acid pKa: 14.858734
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8237338
• LogD (pH = 7.4): 2.8239245
• Log P: 2.823927
• Molar Refractivity: 49.5508 cm^3
• Polarizability: 19.930357 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%