1-(carboxymethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283696
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(nn(CC(=O)O)cc1)C(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(n1)C(=O)O
• InChI: InChI=1S/C6H6N2O4/c9-5(10)3-8-2-1-4(7-8)6(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
• InChIKey: PEWYXGYHJGHLQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxymethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(carboxymethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(carboxymethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805775
• PubChem SID: 180669227
• PubChem CID: 19623306

CALCULATED PROPERTIES

• Acid pKa: 2.755476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.8740835
• LogD (pH = 7.4): -7.00609
• Log P: -0.07747758
• Molar Refractivity: 47.9302 cm^3
• Polarizability: 13.945489 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%