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

• ChemBase ID: 283851
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: n1n(cc(c1)CNC(=O)CCC(=O)O)C
• Canonical SMILES: O=C(NCc1cnn(c1)C)CCC(=O)O
• InChI: InChI=1S/C9H13N3O3/c1-12-6-7(5-11-12)4-10-8(13)2-3-9(14)15/h5-6H,2-4H2,1H3,(H,10,13)(H,14,15)
• InChIKey: GBYZDSXFSWKGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969354
• PubChem SID: 180669382
• PubChem CID: 19577908

CALCULATED PROPERTIES

• Acid pKa: 3.7870317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5531914
• LogD (pH = 7.4): -4.1018376
• Log P: -0.82941633
• Molar Refractivity: 63.7719 cm^3
• Polarizability: 19.937395 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.96

Product Information

• Purity: 95%