2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide

• ChemBase ID: 249256
• Molecular Formular: C11H11FN4O2
• Molecular Mass: 250.2290432
• Monoisotopic Mass: 250.08660383
• SMILES: n1(c(=O)cc([nH]1)CC(=O)NN)c1ccc(cc1)F
• Canonical SMILES: NNC(=O)Cc1[nH]n(c(=O)c1)c1ccc(cc1)F
• InChI: InChI=1S/C11H11FN4O2/c12-7-1-3-9(4-2-7)16-11(18)6-8(15-16)5-10(17)14-13/h1-4,6,15H,5,13H2,(H,14,17)
• InChIKey: TXWQRUOGUJKVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide
• IUPAC Traditional name: 2-[1-(4-fluorophenyl)-5-oxo-2H-pyrazol-3-yl]acetohydrazide
• Synonyms: 2-[1-(4-fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetohydrazide

Database IDs

• MDL Number: MFCD06655648
• PubChem SID: 164305166
• PubChem CID: 4962219

CALCULATED PROPERTIES

• Acid pKa: 8.004365
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.32869306
• LogD (pH = 7.4): -0.41573372
• Log P: -0.3256505
• Molar Refractivity: 74.6931 cm^3
• Polarizability: 23.30376 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.786

Product Information

• Purity: 95%