4-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 69041
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [nH]1nc(c(c1)c1ccccn1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1c1ccccn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-6(5-11-12-8)7-3-1-2-4-10-7/h1-5H,(H,11,12)(H,13,14)
• InChIKey: HJVKSEDQRMTXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-(pyridin-2-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-(Pyridin-2-yl)-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 1260765-26-1
• MDL Number: MFCD16659683
• PubChem SID: 162034770
• PubChem CID: 56965731

CALCULATED PROPERTIES

• Acid pKa: 2.6324997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2242843
• LogD (pH = 7.4): -2.3232052
• Log P: 0.51702034
• Molar Refractivity: 49.2369 cm^3
• Polarizability: 19.539043 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: 95+%