N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase ID: 232163
• Molecular Formular: C14H17N5O3
• Molecular Mass: 303.31648
• Monoisotopic Mass: 303.13313943
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)\N
• InChI: InChI=1S/C14H17N5O3/c1-9-13(16-12(20)8-11(15)17-22)14(21)19(18(9)2)10-6-4-3-5-7-10/h3-7,22H,8H2,1-2H3,(H2,15,17)(H,16,20)
• InChIKey: AYLZLERRZYVVHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC Traditional name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• Synonyms: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(N-hydroxycarbamimidoyl)-acetamide

Database IDs

• MDL Number: MFCD04621493
• PubChem SID: 164288073
• PubChem CID: 9660991

CALCULATED PROPERTIES

• Acid pKa: 9.994621
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.71566355
• LogD (pH = 7.4): -0.6957524
• Log P: -0.6942545
• Molar Refractivity: 81.5956 cm^3
• Polarizability: 30.244888 Å^3
• Polar Surface Area: 111.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.86

Product Information

• Purity: 95%