6-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 272428
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c1(c(n(nc1)c1ncc(C(=O)O)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1C)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C13H13N3O4/c1-3-20-13(19)10-7-15-16(8(10)2)11-5-4-9(6-14-11)12(17)18/h4-7H,3H2,1-2H3,(H,17,18)
• InChIKey: AQTONFNLHDIFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[4-(ethoxycarbonyl)-5-methylpyrazol-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[4-(ethoxycarbonyl)-5-methyl-1H-pyrazol-1-yl]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18380684
• PubChem SID: 164328338
• PubChem CID: 50987992

CALCULATED PROPERTIES

• Acid pKa: 3.7970686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052289177
• LogD (pH = 7.4): -1.6106989
• Log P: 1.6532786
• Molar Refractivity: 71.7561 cm^3
• Polarizability: 26.303806 Å^3
• Polar Surface Area: 94.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%