3-(4-phenylphenyl)-1H-pyrazole hydrochloride

• ChemBase ID: 123089
• Molecular Formular: C15H13ClN2
• Molecular Mass: 256.73012
• Monoisotopic Mass: 256.07672611
• SMILES: n1c(cc[nH]1)c1ccc(cc1)c1ccccc1.Cl
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1.Cl
• InChI: InChI=1S/C15H12N2.ClH/c1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-10-11-16-17-15;/h1-11H,(H,16,17);1H
• InChIKey: CVIPQUVYFLGTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-(4-phenylphenyl)-1H-pyrazole hydrochloride
• Synonyms: 3-([1,1'-biphenyl]-4-yl)-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162217442
• PubChem CID: 45598808

CALCULATED PROPERTIES

• Acid pKa: 14.823915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9575546
• LogD (pH = 7.4): 3.9577286
• Log P: 3.9577308
• Molar Refractivity: 69.6458 cm^3
• Polarizability: 29.286207 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl