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

• ChemBase ID: 114087
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(n(nc(c1)c1c2c(ccc1)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1C)c1cccc2c1cccc2
• InChI: InChI=1S/C15H12N2O2/c1-17-14(15(18)19)9-13(16-17)12-8-4-6-10-5-2-3-7-11(10)12/h2-9H,1H3,(H,18,19)
• InChIKey: ALPCGAYTJWXVGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652635
• PubChem SID: 162099525
• PubChem CID: 33675915

CALCULATED PROPERTIES

• Acid pKa: 3.275908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7913919
• LogD (pH = 7.4): -0.4307318
• Log P: 3.0012424
• Molar Refractivity: 83.3095 cm^3
• Polarizability: 29.73427 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.699

Product Information

• Purity: 95+%