1-(4-chlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-ol

• ChemBase ID: 34065
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: n1n(c(cc1C(C)C)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1nc(cc1O)C(C)C
• InChI: InChI=1S/C12H13ClN2O/c1-8(2)11-7-12(16)15(14-11)10-5-3-9(13)4-6-10/h3-8,16H,1-2H3
• InChIKey: DADGWHCOLDIOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-(propan-2-yl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-isopropylpyrazol-3-ol
• Synonyms: 1-(4-Chlorophenyl)-3-isopropyl-1H-pyrazol-5-ol

Database IDs

• MDL Number: MFCD08719417
• PubChem SID: 160997372
• PubChem CID: 17168659

CALCULATED PROPERTIES

• Acid pKa: 6.6863155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.796395
• LogD (pH = 7.4): 3.0666058
• Log P: 3.823727
• Molar Refractivity: 64.2516 cm^3
• Polarizability: 25.304499 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false