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

• ChemBase ID: 266402
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: c1(c2ccc(cc2)C)c[nH]nc1
• Canonical SMILES: Cc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C10H10N2/c1-8-2-4-9(5-3-8)10-6-11-12-7-10/h2-7H,1H3,(H,11,12)
• InChIKey: GVPZWBOTTBCWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03646991
• PubChem SID: 164322312
• PubChem CID: 5212048

CALCULATED PROPERTIES

• Acid pKa: 14.670999
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.437993
• LogD (pH = 7.4): 2.4380755
• Log P: 2.4380765
• Molar Refractivity: 49.9228 cm^3
• Polarizability: 19.931547 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.628

Product Information

• Purity: 95%