1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

C22H19F2N3O3S — CID 55790758

About 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide

1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (PubChem CID 55790758) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• PubChem CID: 55790758
• Molecular Formula: C22H19F2N3O3S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.11
• IUPAC Name: 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
• SMILES: O=C(NC1CCS(=O)(=O)c2ccccc21)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2
• InChI: InChI=1S/C22H19F2N3O3S/c23-16-9-8-13(12-17(16)24)27-19-6-3-5-15(19)21(26-27)22(28)25-18-10-11-31(29,30)20-7-2-1-4-14(18)20/h1-2,4,7-9,12,18H,3,5-6,10-11H2,(H,25,28)
• InChIKey: YAEMQVQAXMZZDY-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 81.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The IUPAC name of 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide (CID 55790758) is 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is O=C(NC1CCS(=O)(=O)c2ccccc21)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2.

What is the InChIKey of 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

The InChIKey is YAEMQVQAXMZZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c23-16-9-8-13(12-17(16)24)27-19-6-3-5-15(19)21(26-27)22(28)25-18-10-11-31(29,30)20-7-2-1-4-14(18)20/h1-2,4,7-9,12,18H,3,5-6,10-11H2,(H,25,28).

What are the key properties of 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide?

1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-difluorophenyl)-N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55790758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).