1-methyl-3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114086
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(n(nc(c1)c1cc2c(cc1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C15H12N2O2/c1-17-14(15(18)19)9-13(16-17)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H,18,19)
• InChIKey: JDKYTESQTLBINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(naphthalen-2-yl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(2-naphthyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16652634
• PubChem SID: 162099119
• PubChem CID: 33675911

CALCULATED PROPERTIES

• Acid pKa: 3.2770813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79158354
• LogD (pH = 7.4): -0.43068996
• Log P: 3.0012424
• Molar Refractivity: 83.3095 cm^3
• Polarizability: 29.731121 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.738

Product Information

• Purity: 95+%