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

• ChemBase ID: 82971
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: n1c(c2c3c(ccc2)cccc3)cc[nH]1
• Canonical SMILES: c1[nH]nc(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-8-9-14-15-13/h1-9H,(H,14,15)
• InChIKey: TVZLXTOULIAGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(naphthalen-1-yl)-1H-pyrazole
• Synonyms: 3-(Naphth-1-yl)pyrazole; 3-(1-naphthyl)-1H-pyrazole

Database IDs

• CAS Number: 150433-19-5
• MDL Number: MFCD01569443
• PubChem SID: 162070090
• PubChem CID: 2737035

CALCULATED PROPERTIES

• Acid pKa: 14.745132
• H Acceptors: 1
• H Donor: 1
• 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

PROPERTIES

Safety Information

• Storage Warning: Irritant