1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 233330
• Molecular Formular: C10H9ClN4O2
• Molecular Mass: 252.65706
• Monoisotopic Mass: 252.04140323
• SMILES: c1(nn(cc1O)c1ccc(cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1nn(cc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN4O2/c11-6-1-3-7(4-2-6)15-5-8(16)9(14-15)10(17)13-12/h1-5,16H,12H2,(H,13,17)
• InChIKey: BOXSGZRAFPBQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbohydrazide
• Synonyms: 1-(4-chlorophenyl)-4-hydroxy-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD06335069
• PubChem SID: 164289240
• PubChem CID: 2114013

CALCULATED PROPERTIES

• Acid pKa: 6.6678534
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9153314
• LogD (pH = 7.4): 1.2207773
• Log P: 1.9495586
• Molar Refractivity: 64.3959 cm^3
• Polarizability: 24.199036 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.944

Product Information

• Purity: 95%