3-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 16683
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N1(N=C(CC1)C)CCC(=O)O
• Canonical SMILES: CC1=NN(CC1)CCC(=O)O
• InChI: InChI=1S/C7H12N2O2/c1-6-2-4-9(8-6)5-3-7(10)11/h2-5H2,1H3,(H,10,11)
• InChIKey: OMGIZEDLXGDIKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-methyl-4,5-dihydropyrazol-1-yl)propanoic acid
• Synonyms: 3-(3-Methyl-4,5-dihydro-pyrazol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD03194410
• PubChem SID: 160979990
• PubChem CID: 3150929

CALCULATED PROPERTIES

• Acid pKa: 4.587412
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3598844
• LogD (pH = 7.4): -3.1280637
• Log P: -0.6399973
• Molar Refractivity: 40.2696 cm^3
• Polarizability: 15.603924 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false