5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C22H27FN4O5 — CID 11859042

About 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 11859042) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
• PubChem CID: 11859042
• Molecular Formula: C22H27FN4O5
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.20
• IUPAC Name: 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
• SMILES: CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C22H27FN4O5/c1-7-31-20(30)27-16-15(12-26(22(16,5)6)19(29)32-21(2,3)4)17(25-27)24-18(28)13-8-10-14(23)11-9-13/h8-11H,7,12H2,1-6H3,(H,24,25,28)
• InChIKey: YKPQDVARAOYHTK-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 11859042) is 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

The InChIKey is YKPQDVARAOYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-7-31-20(30)27-16-15(12-26(22(16,5)6)19(29)32-21(2,3)4)17(25-27)24-18(28)13-8-10-14(23)11-9-13/h8-11H,7,12H2,1-6H3,(H,24,25,28).

What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?

5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-tert-butyl 1-O-ethyl 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 11859042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).