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

• ChemBase ID: 292780
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: OC(=O)c1n[nH]cc1c1cccnc1
• Canonical SMILES: OC(=O)c1n[nH]cc1c1cccnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-7(5-11-12-8)6-2-1-3-10-4-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: JYYPFUGDMRZYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-3-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(Pyridin-3-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 117784-26-6
• PubChem SID: 180678311
• PubChem CID: 14171456

CALCULATED PROPERTIES

• Acid pKa: 3.0358276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2665343
• LogD (pH = 7.4): -2.621614
• Log P: -0.3602592
• Molar Refractivity: 49.6089 cm^3
• Polarizability: 19.534954 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%