4-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 101546
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(c(cnn1C)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1cnn(c1C(=O)O)C
• InChI: InChI=1S/C8H10N2O4/c1-3-14-8(13)5-4-9-10(2)6(5)7(11)12/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: INIPCPYOESSJQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 4-ethyl hydrogen 1-methyl-1H-pyrazole-4,5-dicarboxylate; 4-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 81303-65-3
• MDL Number: MFCD09473474
• PubChem SID: 162089158
• PubChem CID: 25247567

CALCULATED PROPERTIES

• Acid pKa: 3.4665604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6851169
• LogD (pH = 7.4): -3.0462158
• Log P: 0.33897483
• Molar Refractivity: 58.869 cm^3
• Polarizability: 17.687025 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.106

Product Information

• Purity: 95%; 97%