3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid

• ChemBase ID: 283715
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1c(c(cn1C)Cl)CCC(=O)O
• Canonical SMILES: Cn1cc(c(n1)CCC(=O)O)Cl
• InChI: InChI=1S/C7H9ClN2O2/c1-10-4-5(8)6(9-10)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)
• InChIKey: FJQNUNBQWRUPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid
• Synonyms: 3-(4-chloro-1-methyl-1H-pyrazol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD06808505
• PubChem SID: 180669246
• PubChem CID: 19622630

CALCULATED PROPERTIES

• Acid pKa: 3.5558715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97818625
• LogD (pH = 7.4): -2.3971095
• Log P: 0.96138346
• Molar Refractivity: 55.251 cm^3
• Polarizability: 16.97013 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.594

Product Information

• Purity: 95%