1-(carboxymethyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 283774
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(cn(nc1)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(c1)C(=O)O
• InChI: InChI=1S/C6H6N2O4/c9-5(10)3-8-2-4(1-7-8)6(11)12/h1-2H,3H2,(H,9,10)(H,11,12)
• InChIKey: BWGHXZZVBFUMOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxymethyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(carboxymethyl)pyrazole-4-carboxylic acid
• Synonyms: 1-(carboxymethyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805370
• PubChem SID: 180669305
• PubChem CID: 19620021

CALCULATED PROPERTIES

• Acid pKa: 2.7760904
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.096277
• LogD (pH = 7.4): -7.3473215
• Log P: -0.4633279
• Molar Refractivity: 48.3022 cm^3
• Polarizability: 13.940433 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%