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

• ChemBase ID: 283812
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1n(cc(c1)Cl)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1cc(cn1)Cl
• InChI: InChI=1S/C7H9ClN2O2/c8-6-4-9-10(5-6)3-1-2-7(11)12/h4-5H,1-3H2,(H,11,12)
• InChIKey: IXCJOGWPVAVMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805401
• PubChem SID: 180669343
• PubChem CID: 19576759

CALCULATED PROPERTIES

• Acid pKa: 3.5853171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9035721
• LogD (pH = 7.4): -2.3402977
• Log P: 1.0088078
• Molar Refractivity: 55.3052 cm^3
• Polarizability: 17.04258 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.118

Product Information

• Purity: 95%