5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C22H27FN4O5 — CID 58015719

IUPAC5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H27FN4O5/c1-7-31-20(30)27-17(24-18(28)13-10-8-9-11-15(13)23)14-12-26(19(29)32-21(2,3)4)22(5,6)16(14)25-27/h8-11H,7,12H2,1-6H3,(H,24,28)
InChIKeyBKFZNKJYQAXSTH-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.26
Rot. Bonds3

About 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 58015719) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
PubChem CID58015719
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C22H27FN4O5/c1-7-31-20(30)27-17(24-18(28)13-10-8-9-11-15(13)23)14-12-26(19(29)32-21(2,3)4)22(5,6)16(14)25-27/h8-11H,7,12H2,1-6H3,(H,24,28)
InChIKeyBKFZNKJYQAXSTH-UHFFFAOYSA-N
XLogP4.26
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 58015719) is 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CCOC(=O)n1nc2c(c1NC(=O)c1ccccc1F)CN(C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The InChIKey is BKFZNKJYQAXSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-7-31-20(30)27-17(24-18(28)13-10-8-9-11-15(13)23)14-12-26(19(29)32-21(2,3)4)22(5,6)16(14)25-27/h8-11H,7,12H2,1-6H3,(H,24,28).
What are the key properties of 5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-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 2-O-ethyl 3-[(2-fluorobenzoyl)amino]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 58015719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).