1-(4-chlorophenyl)-1H-pyrazol-3-ol

• ChemBase ID: 294621
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: Oc1nn(cc1)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)n1ccc(n1)O
• InChI: InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-6-5-9(13)11-12/h1-6H,(H,11,13)
• InChIKey: DRENHOMDLNJDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrazol-3-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrazol-3-ol
• Synonyms: 1-(4-Chlorophenyl)-1H-pyrazol-3-ol

Database IDs

• CAS Number: 76205-19-1
• MDL Number: MFCD08459260
• PubChem SID: 180680152
• PubChem CID: 11356026

CALCULATED PROPERTIES

• Acid pKa: 8.0318775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.952747
• LogD (pH = 7.4): 2.8649292
• Log P: 2.9540012
• Molar Refractivity: 51.5189 cm^3
• Polarizability: 19.865704 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%