3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]propanoic acid

• ChemBase ID: 118711
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: c1(c([nH]nc1C)C)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1c(C)n[nH]c1C
• InChI: InChI=1S/C9H13N3O3/c1-5-9(6(2)12-11-5)10-7(13)3-4-8(14)15/h3-4H2,1-2H3,(H,10,13)(H,11,12)(H,14,15)
• InChIKey: DEIBDFGWJPSLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]propanoic acid
• Synonyms: 4-[(3,5-Dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD05833219
• PubChem SID: 162102545
• PubChem CID: 16645428

CALCULATED PROPERTIES

• Acid pKa: 4.02274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8868489
• LogD (pH = 7.4): -3.5150738
• Log P: -0.6375223
• Molar Refractivity: 55.2429 cm^3
• Polarizability: 19.858898 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.138

Product Information

• Purity: 95+%