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

• ChemBase ID: 286128
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: c1(c([nH]nc1C)C)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCc1c(C)n[nH]c1C.Cl
• InChI: InChI=1S/C8H12N2O2.ClH/c1-5-7(3-4-8(11)12)6(2)10-9-5;/h3-4H2,1-2H3,(H,9,10)(H,11,12);1H
• InChIKey: SNDJYEDBCIBMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09763583
• PubChem SID: 180671659
• PubChem CID: 47000616

CALCULATED PROPERTIES

• Acid pKa: 4.366681
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62328416
• LogD (pH = 7.4): -2.332936
• Log P: 0.33290857
• Molar Refractivity: 45.3952 cm^3
• Polarizability: 16.73941 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.21

Product Information

• Purity: 95%