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

• ChemBase ID: 57633
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1cc(c(n1c1ncccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn(c1C)c1ccccn1
• InChI: InChI=1S/C10H9N3O2/c1-7-8(10(14)15)6-12-13(7)9-4-2-3-5-11-9/h2-6H,1H3,(H,14,15)
• InChIKey: CQEIZYGGTNLXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(pyridin-2-yl)pyrazole-4-carboxylic acid
• Synonyms: 5-Methyl-1-pyridin-2-yl-1H-pyrazole-4-carboxylic acid; 5-methyl-1-(2-pyridinyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 241798-60-7
• MDL Number: MFCD09050085
• PubChem SID: 162062396
• PubChem CID: 16777624

CALCULATED PROPERTIES

• Acid pKa: 3.260285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95080465
• LogD (pH = 7.4): -2.1459494
• Log P: 1.1501979
• Molar Refractivity: 54.9822 cm^3
• Polarizability: 19.975628 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.203

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%