3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 58517
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: n1(c(c(c(n1)C)C=O)C)CCC(=O)O
• Canonical SMILES: O=Cc1c(C)nn(c1C)CCC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-6-8(5-12)7(2)11(10-6)4-3-9(13)14/h5H,3-4H2,1-2H3,(H,13,14)
• InChIKey: FKJNKKNNONMCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-formyl-3,5-dimethylpyrazol-1-yl)propanoic acid
• Synonyms: 3-(4-Formyl-3,5-dimethyl-1H-pyrazol-1-yl)-propanoic acid; 3-(4-formyl-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD13370136
• PubChem SID: 162063280
• PubChem CID: 30491485

CALCULATED PROPERTIES

• Acid pKa: 3.9039583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5054265
• LogD (pH = 7.4): -3.0839908
• Log P: -0.09368458
• Molar Refractivity: 62.0706 cm^3
• Polarizability: 18.691092 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.282

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%