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

• ChemBase ID: 283678
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1(cn(nc1)C)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1cnn(c1)C)CCC(=O)O
• InChI: InChI=1S/C8H11N3O3/c1-11-5-6(4-9-11)10-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,10,12)(H,13,14)
• InChIKey: NFNRLQULWIMBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(1-methylpyrazol-4-yl)carbamoyl]propanoic acid
• Synonyms: 3-[(1-methyl-1H-pyrazol-4-yl)carbamoyl]propanoic acid

Database IDs

• MDL Number: MFCD04969308
• PubChem SID: 180669209
• PubChem CID: 19620240

CALCULATED PROPERTIES

• Acid pKa: 3.8127236
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.228632
• LogD (pH = 7.4): -3.7939649
• Log P: -0.536321
• Molar Refractivity: 60.7177 cm^3
• Polarizability: 18.113863 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.535

Product Information

• Purity: 95%