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

• ChemBase ID: 283680
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1n(C(C(=O)O)CC)ccc1C(=O)O
• Canonical SMILES: CCC(n1ccc(n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C8H10N2O4/c1-2-6(8(13)14)10-4-3-5(9-10)7(11)12/h3-4,6H,2H2,1H3,(H,11,12)(H,13,14)
• InChIKey: VJGFJPMMQPBYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701797
• PubChem SID: 180669211
• PubChem CID: 25247821

CALCULATED PROPERTIES

• Acid pKa: 2.9035008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.291906
• LogD (pH = 7.4): -5.780523
• Log P: 1.0138091
• Molar Refractivity: 56.9481 cm^3
• Polarizability: 17.547459 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.703

Product Information

• Purity: 95%