5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 17629
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c2cccnc2)cc(n[nH]1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cccnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-4-7(11-12-8)6-2-1-3-10-5-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: VZCDZCUPZRFWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid; 3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid; 5-(pyridin-3-yl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-Pyridin-3-yl-1H-pyrazole-3-carboxylic acid; 3-pyridin-3-yl-1H-pyrazole-5-carboxylic acid; 5-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 374064-01-4
• MDL Number: MFCD10702623; MFCD05170031
• PubChem SID: 160980936
• PubChem CID: 3159715

CALCULATED PROPERTIES

• Acid pKa: 3.1329775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3535571
• LogD (pH = 7.4): -2.7052364
• Log P: -0.4130754
• Molar Refractivity: 49.4864 cm^3
• Polarizability: 19.525558 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%