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

• ChemBase ID: 30632
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(nn(c1C)CCC(=O)O)C)C(=O)C
• Canonical SMILES: OC(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C10H14N2O3/c1-6-10(8(3)13)7(2)12(11-6)5-4-9(14)15/h4-5H2,1-3H3,(H,14,15)
• InChIKey: XQLFKVOEQTWWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890596-67-5
• MDL Number: MFCD06010628
• PubChem SID: 160993939
• PubChem CID: 653648

CALCULATED PROPERTIES

• Acid pKa: 3.993958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5556513
• LogD (pH = 7.4): -3.183209
• Log P: -0.22086333
• Molar Refractivity: 65.8894 cm^3
• Polarizability: 20.513853 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.157
• Hydrophobicity(logP): 0.269

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%