2-chloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]acetohydrazide

• ChemBase ID: 95721
• Molecular Formular: C13H10ClF3N4O2
• Molecular Mass: 346.6923096
• Monoisotopic Mass: 346.04443792
• SMILES: n1(c2ccccc2)c(c(cn1)C(=O)NNC(=O)CCl)C(F)(F)F
• Canonical SMILES: ClCC(=O)NNC(=O)c1cnn(c1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H10ClF3N4O2/c14-6-10(22)19-20-12(23)9-7-18-21(11(9)13(15,16)17)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,19,22)(H,20,23)
• InChIKey: KSHVIFLVLMXHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-[1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]acetohydrazide
• IUPAC Traditional name: 2-chloro-N'-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]acetohydrazide
• Synonyms: N'4-(2-chloroacetyl)-1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbohydrazide

Database IDs

• MDL Number: MFCD00112558
• PubChem SID: 162082370
• PubChem CID: 2780290

CALCULATED PROPERTIES

• Acid pKa: 6.3538933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6054233
• LogD (pH = 7.4): 0.9276107
• Log P: 1.6554487
• Molar Refractivity: 76.9684 cm^3
• Polarizability: 28.336588 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true