2-(4-carbamoyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 283656
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(cn(nc1)CC(=O)O)C(=O)N
• Canonical SMILES: OC(=O)Cn1ncc(c1)C(=O)N
• InChI: InChI=1S/C6H7N3O3/c7-6(12)4-1-8-9(2-4)3-5(10)11/h1-2H,3H2,(H2,7,12)(H,10,11)
• InChIKey: XNJAYHRDABZHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (4-carbamoylpyrazol-1-yl)acetic acid
• Synonyms: 2-(4-carbamoyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD06805786
• PubChem SID: 180669187
• PubChem CID: 19623314

CALCULATED PROPERTIES

• Acid pKa: 3.1458457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6044958
• LogD (pH = 7.4): -4.7258096
• Log P: -1.2702705
• Molar Refractivity: 50.1244 cm^3
• Polarizability: 14.386654 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.255

Product Information

• Purity: 95%