4-(4-chloro-5-methyl-1H-pyrazol-1-yl)butanoic acid

• ChemBase ID: 283531
• Molecular Formular: C8H11ClN2O2
• Molecular Mass: 202.63814
• Monoisotopic Mass: 202.05090528
• SMILES: n1n(c(c(c1)Cl)C)CCCC(=O)O
• Canonical SMILES: Cc1c(Cl)cnn1CCCC(=O)O
• InChI: InChI=1S/C8H11ClN2O2/c1-6-7(9)5-10-11(6)4-2-3-8(12)13/h5H,2-4H2,1H3,(H,12,13)
• InChIKey: PHXNTSZWLWSBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-5-methyl-1H-pyrazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-chloro-5-methylpyrazol-1-yl)butanoic acid
• Synonyms: 4-(4-chloro-5-methyl-1H-pyrazol-1-yl)butanoic acid

Database IDs

• MDL Number: MFCD06805419
• PubChem SID: 180669062
• PubChem CID: 19620068

CALCULATED PROPERTIES

• Acid pKa: 3.7801168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5187816
• LogD (pH = 7.4): -2.0656383
• Log P: 1.2083691
• Molar Refractivity: 60.4549 cm^3
• Polarizability: 18.78514 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.387

Product Information

• Purity: 95%