3-phenyl-1H-pyrazole hydrochloride

• ChemBase ID: 123131
• Molecular Formular: C9H9ClN2
• Molecular Mass: 180.63416
• Monoisotopic Mass: 180.04542598
• SMILES: n1c(cc[nH]1)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1.Cl
• InChI: InChI=1S/C9H8N2.ClH/c1-2-4-8(5-3-1)9-6-7-10-11-9;/h1-7H,(H,10,11);1H
• InChIKey: NNRLBUOQBHTARV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: pyrazole, 3-phenyl- hydrochloride
• Synonyms: 3-phenyl-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162217484
• PubChem CID: 45598779

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.825951
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3103282
• LogD (pH = 7.4): 2.3105032
• Log P: 2.3105054
• Molar Refractivity: 44.5096 cm^3
• Polarizability: 18.16824 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1

PROPERTIES

Product Information

• Salt Data: HCl