5-(4-chlorophenyl)-1H-pyrazole-3-carbohydrazide

• ChemBase ID: 239898
• Molecular Formular: C10H9ClN4O
• Molecular Mass: 236.65766
• Monoisotopic Mass: 236.04648861
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc([nH]n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9ClN4O/c11-7-3-1-6(2-4-7)8-5-9(15-14-8)10(16)13-12/h1-5H,12H2,(H,13,16)(H,14,15)
• InChIKey: CSHLSZFCPXYIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1H-pyrazole-3-carbohydrazide
• IUPAC Traditional name: 5-(4-chlorophenyl)-1H-pyrazole-3-carbohydrazide
• Synonyms: 5-(4-chlorophenyl)-1H-pyrazole-3-carbohydrazide

Database IDs

• MDL Number: MFCD00781979
• PubChem SID: 164295808
• PubChem CID: 3123525

CALCULATED PROPERTIES

• Acid pKa: 8.929014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3880014
• LogD (pH = 7.4): 1.3763633
• Log P: 1.3887159
• Molar Refractivity: 62.7544 cm^3
• Polarizability: 24.215263 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.892

Product Information

• Purity: 95%