4-chloro-3-methyl-5-phenyl-1H-pyrazole

• ChemBase ID: 124564
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: c1(c(c(n[nH]1)C)Cl)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1Cl)c1ccccc1
• InChI: InChI=1S/C10H9ClN2/c1-7-9(11)10(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13)
• InChIKey: JAOMICJGLIWHPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-5-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-chloro-3-methyl-5-phenyl-1H-pyrazole
• Synonyms: 4-chloro-3-methyl-5-phenyl-1H-pyrazole

Database IDs

• PubChem SID: 162218917
• PubChem CID: 12097193

CALCULATED PROPERTIES

• Acid pKa: 13.521033
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5797973
• LogD (pH = 7.4): 2.5800674
• Log P: 2.5800712
• Molar Refractivity: 54.1554 cm^3
• Polarizability: 21.750574 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true