5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid

• ChemBase ID: 272484
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(cn(nc1)C)c1cc(C(=O)O)cnc1
• Canonical SMILES: Cn1ncc(c1)c1cncc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-13-6-9(5-12-13)7-2-8(10(14)15)4-11-3-7/h2-6H,1H3,(H,14,15)
• InChIKey: UABQBYRTVXIXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(1-methylpyrazol-4-yl)pyridine-3-carboxylic acid
• Synonyms: 5-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD14688041
• PubChem SID: 164328394
• PubChem CID: 50988985

CALCULATED PROPERTIES

• Acid pKa: 3.9027045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2902534
• LogD (pH = 7.4): -2.807154
• Log P: 0.15868318
• Molar Refractivity: 65.1969 cm^3
• Polarizability: 21.279514 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%