ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate

• ChemBase ID: 289366
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: O=C(c1nn2c(CCC2)c1)OCC
• Canonical SMILES: CCOC(=O)c1nn2c(c1)CCC2
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-7-4-3-5-11(7)10-8/h6H,2-5H2,1H3
• InChIKey: MGGGSJRWNQFCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate
• IUPAC Traditional name: ethyl 4H,5H,6H-pyrrolo[1,2-b]pyrazole-2-carboxylate
• Synonyms: Ethyl 5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylate

Database IDs

• CAS Number: 86477-09-0
• PubChem SID: 180674897
• PubChem CID: 12841166

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1957912
• LogD (pH = 7.4): 1.195792
• Log P: 1.195792
• Molar Refractivity: 59.3054 cm^3
• Polarizability: 18.086023 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%