1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

C25H22Cl2FN3O3S — CID 90913886

About 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (PubChem CID 90913886) has the molecular formula C25H22Cl2FN3O3S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 90913886
• Molecular Formula: C25H22Cl2FN3O3S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 533.07
• IUPAC Name: 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
• SMILES: O=C(N[C@@H]1CCC[C@H]1O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)C=C2Cc1ccc(F)cc1
• InChI: InChI=1S/C25H22Cl2FN3O3S/c26-16-6-9-21(19(27)11-16)31-24-15(10-14-4-7-17(28)8-5-14)12-35(34)13-18(24)23(30-31)25(33)29-20-2-1-3-22(20)32/h4-9,11-12,20,22,32H,1-3,10,13H2,(H,29,33)/t20-,22-,35?/m1/s1
• InChIKey: YABLXORMEZTKMY-PZRQCHQZSA-N
• XLogP: 4.81
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide (CID 90913886) is 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is O=C(N[C@@H]1CCC[C@H]1O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CS(=O)C=C2Cc1ccc(F)cc1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

The InChIKey is YABLXORMEZTKMY-PZRQCHQZSA-N. The full InChI is InChI=1S/C25H22Cl2FN3O3S/c26-16-6-9-21(19(27)11-16)31-24-15(10-14-4-7-17(28)8-5-14)12-35(34)13-18(24)23(30-31)25(33)29-20-2-1-3-22(20)32/h4-9,11-12,20,22,32H,1-3,10,13H2,(H,29,33)/t20-,22-,35?/m1/s1.

What are the key properties of 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide?

1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide has a molecular weight of 534.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methyl]-N-[(1R,2R)-2-hydroxycyclopentyl]-5-oxo-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 90913886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).