2-(3-carbamoyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283573
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1n(C(C(=O)O)C)ccc1C(=O)N
• Canonical SMILES: CC(n1ccc(n1)C(=O)N)C(=O)O
• InChI: InChI=1S/C7H9N3O3/c1-4(7(12)13)10-3-2-5(9-10)6(8)11/h2-4H,1H3,(H2,8,11)(H,12,13)
• InChIKey: OFLYWKBGGWFGRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carbamoyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(3-carbamoylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(3-carbamoyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD06805793
• PubChem SID: 180669104
• PubChem CID: 19623321

CALCULATED PROPERTIES

• Acid pKa: 3.310986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4885054
• LogD (pH = 7.4): -3.7395027
• Log P: -0.31565595
• Molar Refractivity: 54.2463 cm^3
• Polarizability: 16.194622 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.946

Product Information

• Purity: 95%