2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide

• ChemBase ID: 230491
• Molecular Formular: C6H7F3N4O
• Molecular Mass: 208.1411896
• Monoisotopic Mass: 208.05719552
• SMILES: c1(nn(CC(=O)NN)cc1)C(F)(F)F
• Canonical SMILES: NNC(=O)Cn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H7F3N4O/c7-6(8,9)4-1-2-13(12-4)3-5(14)11-10/h1-2H,3,10H2,(H,11,14)
• InChIKey: SZWJDZRNZOXFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]acetohydrazide
• IUPAC Traditional name: 2-[3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
• Synonyms: (3-Trifluoromethyl-pyrazol-1-yl)-acetic acid hydrazide

Database IDs

• MDL Number: MFCD02711557
• PubChem SID: 164286401
• PubChem CID: 2064142

CALCULATED PROPERTIES

• Acid pKa: 10.462296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.03606454
• LogD (pH = 7.4): 0.038976394
• Log P: 0.039369684
• Molar Refractivity: 52.954 cm^3
• Polarizability: 14.992335 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%