N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

C27H25Cl2FN4O3S — CID 76574188

About N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 76574188) has the molecular formula C27H25Cl2FN4O3S and a molecular weight of 575.49 g/mol. Its IUPAC name is N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 76574188
• Molecular Formula: C27H25Cl2FN4O3S
• Molecular Weight: 575.49 g/mol
• Exact Mass: 574.10
• IUPAC Name: N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
• SMILES: O=C(NN1CC2CCCC2C1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)(=O)CC2=Cc1ccc(F)cc1
• InChI: InChI=1S/C27H25Cl2FN4O3S/c28-20-6-9-24(23(29)11-20)34-26-19(10-16-4-7-21(30)8-5-16)14-38(36,37)15-22(26)25(31-34)27(35)32-33-12-17-2-1-3-18(17)13-33/h4-11,17-18H,1-3,12-15H2,(H,32,35)
• InChIKey: YUERNKIYCWEGTA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.49
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (CID 76574188) is N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is O=C(NN1CC2CCCC2C1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)(=O)CC2=Cc1ccc(F)cc1.

What is the InChIKey of N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The InChIKey is YUERNKIYCWEGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN4O3S/c28-20-6-9-24(23(29)11-20)34-26-19(10-16-4-7-21(30)8-5-16)14-38(36,37)15-22(26)25(31-34)27(35)32-33-12-17-2-1-3-18(17)13-33/h4-11,17-18H,1-3,12-15H2,(H,32,35).

What are the key properties of N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 575.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 76574188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).