methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 65461
• Molecular Formular: C9H11N3O3
• Molecular Mass: 209.20194
• Monoisotopic Mass: 209.08004123
• SMILES: c12cc(nn1CCCNC2=O)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)C(=O)NCCC2
• InChI: InChI=1S/C9H11N3O3/c1-15-9(14)6-5-7-8(13)10-3-2-4-12(7)11-6/h5H,2-4H2,1H3,(H,10,13)
• InChIKey: VWXQPZYUOQXYLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 4-oxo-5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: Methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo-[1,5-a][1,4]diazepine-2-carboxylate; methyl 4-oxo-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

Database IDs

• CAS Number: 163213-38-5
• MDL Number: MFCD02570753
• PubChem SID: 162031200
• PubChem CID: 2767855

CALCULATED PROPERTIES

• Acid pKa: 13.884991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5268146
• LogD (pH = 7.4): -0.5268147
• Log P: -0.5268146
• Molar Refractivity: 63.3637 cm^3
• Polarizability: 19.340658 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222 °C; 220-222°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%