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

• ChemBase ID: 24890
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: c1(cc(nn1C)C(=O)OCC)C(=O)O
• Canonical SMILES: Cn1nc(cc1C(=O)O)C(=O)OCC
• InChI: InChI=1S/C8H10N2O4/c1-3-14-8(13)5-4-6(7(11)12)10(2)9-5/h4H,3H2,1-2H3,(H,11,12)
• InChIKey: YYGMEUGJPKGHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(Ethoxycarbonyl)-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03419335
• PubChem SID: 160988197
• PubChem CID: 842590

CALCULATED PROPERTIES

• Acid pKa: 3.2527092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7028236
• LogD (pH = 7.4): -2.9108732
• Log P: 0.52482516
• Molar Refractivity: 58.497 cm^3
• Polarizability: 17.69077 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false