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

• ChemBase ID: 239899
• Molecular Formular: C10H9FN4O
• Molecular Mass: 220.2030632
• Monoisotopic Mass: 220.07603915
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FN4O/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: UQMBCBYXYBFLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazole-5-carbohydrazide
• IUPAC Traditional name: 5-(4-fluorophenyl)-2H-pyrazole-3-carbohydrazide
• Synonyms: 3-(4-fluorophenyl)-1H-pyrazole-5-carbohydrazide

Database IDs

• MDL Number: MFCD03420264
• PubChem SID: 164295809
• PubChem CID: 4737210

CALCULATED PROPERTIES

• Acid pKa: 9.293321
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.9264337
• LogD (pH = 7.4): 0.9219809
• Log P: 0.9273732
• Molar Refractivity: 58.166 cm^3
• Polarizability: 22.02151 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%