5-(6-methoxynaphthalen-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 66403
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: [nH]1nc(cc1c1cc2c(cc1)cc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C15H12N2O3/c1-20-12-5-4-9-6-11(3-2-10(9)7-12)13-8-14(15(18)19)17-16-13/h2-8H,1H3,(H,16,17)(H,18,19)
• InChIKey: SAWHZXBIHVSQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methoxynaphthalen-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(6-methoxynaphthalen-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(6-Methoxynaphthalen-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1257877-12-5
• MDL Number: MFCD05864800
• PubChem SID: 162032141
• PubChem CID: 45036847

CALCULATED PROPERTIES

• Acid pKa: 3.1671467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.41058084
• LogD (pH = 7.4): -0.7313435
• Log P: 2.7198951
• Molar Refractivity: 74.5567 cm^3
• Polarizability: 30.448843 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%