N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide

• ChemBase ID: 157510
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: Cc1c(c(=O)n(n1C)c1ccccc1)NC=O
• Canonical SMILES: O=CNc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)
• InChIKey: WSJBSKRPKADYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide
• IUPAC Traditional name: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)formamide
• Synonyms: N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)formamide; 4-(Formylamino)antipyrine; 4-Formamidoantipyrine; N-Antipyrinylformamide; NSC 60565; 4-Formylamino Antipyrine; N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide; 4-Formylaminoantipyrine; N-(1,5-二甲基-3-氧代-2-苯基-2,3-二氢-1H-吡唑-4-基)甲酰胺; 4-甲酰氨基安替吡啉

Database IDs

• CAS Number: 1672-58-8
• EC Number: 216-808-3
• MDL Number: MFCD00085457
• Beilstein Number: 217665
• PubChem SID: 162251647
• PubChem CID: 72666

CALCULATED PROPERTIES

• Acid pKa: 12.664373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10511427
• LogD (pH = 7.4): 0.10511238
• Log P: 0.10511448
• Molar Refractivity: 64.995 cm^3
• Polarizability: 23.958532 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Tan Solid
• Melting Point: 189-192°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H330
• GHS Precautionary statements: P260-P284-P310

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H13N3O2

DETAILS

Sigma Aldrich - 32595

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Toronto Research Chemicals - F695000

A metabolite of Dipyrone, a nonsteroidal anti-inflammatory drug.

REFERENCES

• Kujubu, D., et al.: J. Biol. Chem., 266, 12866 (1991)
• Campos, C., et al.: Eur. J. Pharm., 378, 339 (1991)
• Michaux, C., et al.: Eur. J. Med. Chem., 40, 1316 (1991)