3-(naphthalen-2-yl)-1H-pyrazole

• ChemBase ID: 59601
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: n1c(c2cc3c(cc2)cccc3)cc[nH]1
• Canonical SMILES: c1[nH]nc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C13H10N2/c1-2-4-11-9-12(6-5-10(11)3-1)13-7-8-14-15-13/h1-9H,(H,14,15)
• InChIKey: CDBVYNAEDCHKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(naphthalen-2-yl)-1H-pyrazole
• Synonyms: 3-(2-Naphthyl)-1H-pyrazole; 3-(Naphth-2-yl)pyrazole; 3-(naphthalen-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD01569444
• PubChem SID: 162064364
• PubChem CID: 2737036

CALCULATED PROPERTIES

• Acid pKa: 14.810463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2998126
• LogD (pH = 7.4): 3.2999802
• Log P: 3.2999823
• Molar Refractivity: 60.9598 cm^3
• Polarizability: 25.820183 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false