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

• ChemBase ID: 66405
• Molecular Formular: C14H10N2O2
• Molecular Mass: 238.2414
• Monoisotopic Mass: 238.07422757
• SMILES: [nH]1nc(cc1c1cc2c(cc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C14H10N2O2/c17-14(18)13-8-12(15-16-13)11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H,15,16)(H,17,18)
• InChIKey: JQMUXXNJOLCBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 164295-94-7
• MDL Number: MFCD03030348; MFCD05170121
• PubChem SID: 162032143
• PubChem CID: 776418

CALCULATED PROPERTIES

• Acid pKa: 3.1671464
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5682521
• LogD (pH = 7.4): -0.57367224
• Log P: 2.8775663
• Molar Refractivity: 68.0935 cm^3
• Polarizability: 27.963568 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.357

Safety Information

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

Product Information

• Purity: 95+%