3-(naphthalen-1-yl)-1H-pyrazole hydrochloride

• ChemBase ID: 123090
• Molecular Formular: C13H11ClN2
• Molecular Mass: 230.69284
• Monoisotopic Mass: 230.06107604
• SMILES: n1c(c2c3c(ccc2)cccc3)cc[nH]1.Cl
• Canonical SMILES: c1[nH]nc(c1)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C13H10N2.ClH/c1-2-6-11-10(4-1)5-3-7-12(11)13-8-9-14-15-13;/h1-9H,(H,14,15);1H
• InChIKey: KMVSZGUGDGGGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-(naphthalen-1-yl)-1H-pyrazole hydrochloride
• Synonyms: 3-(naphthalen-1-yl)-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162217443
• PubChem CID: 45598763

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.2998445
• LogD (pH = 7.4): 3.2999804
• Log P: 3.2999823
• Molar Refractivity: 60.9598 cm^3
• Polarizability: 25.823526 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.745132
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Product Information

• Salt Data: HCl