ethyl [(trimethyl-1H-pyrazol-4-yl)carbamoyl]formate

• ChemBase ID: 81361
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(c(c(n1C)C)NC(=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C10H15N3O3/c1-5-16-10(15)9(14)11-8-6(2)12-13(4)7(8)3/h5H2,1-4H3,(H,11,14)
• InChIKey: GKMGQWGCESBWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(trimethyl-1H-pyrazol-4-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(trimethylpyrazol-4-yl)carbamoyl]formate
• Synonyms: ethyl 2-oxo-2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]acetate

Database IDs

• MDL Number: MFCD00111841
• PubChem SID: 162068480
• PubChem CID: 2777234

CALCULATED PROPERTIES

• Acid pKa: 9.619343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66460496
• LogD (pH = 7.4): 0.6628853
• Log P: 0.6653772
• Molar Refractivity: 70.8782 cm^3
• Polarizability: 21.841896 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true