1-(2-carboxyethyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283792
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: c1(nn(cc1)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCn1ccc(n1)C(=O)O
• InChI: InChI=1S/C7H8N2O4/c10-6(11)2-4-9-3-1-5(8-9)7(12)13/h1,3H,2,4H2,(H,10,11)(H,12,13)
• InChIKey: UFHCSYLRPOGDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carboxyethyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-carboxyethyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-carboxyethyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805777
• PubChem SID: 180669323
• PubChem CID: 19623308

CALCULATED PROPERTIES

• Acid pKa: 2.9805791
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9524693
• LogD (pH = 7.4): -6.567835
• Log P: 0.15953515
• Molar Refractivity: 52.6296 cm^3
• Polarizability: 15.743146 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0080

Product Information

• Purity: 95%