3-(4-carbamoyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283619
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(cn(nc1)CCC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)CCn1ncc(c1)C(=O)N
• InChI: InChI=1S/C7H9N3O3/c8-7(13)5-3-9-10(4-5)2-1-6(11)12/h3-4H,1-2H2,(H2,8,13)(H,11,12)
• InChIKey: WOOYFUOWGMSBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-carbamoyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-carbamoylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-carbamoyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD06805788
• PubChem SID: 180669150
• PubChem CID: 19623316

CALCULATED PROPERTIES

• Acid pKa: 3.5925877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9381742
• LogD (pH = 7.4): -4.379719
• Log P: -1.0332578
• Molar Refractivity: 54.8238 cm^3
• Polarizability: 16.191603 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.112

Product Information

• Purity: 95%