[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride

C76H73Cl4F16N21O9S — CID 158488316

About [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride

[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride (PubChem CID 158488316) has the molecular formula C76H73Cl4F16N21O9S and a molecular weight of 1902.40 g/mol. Its IUPAC name is [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride.

Molecular Properties

• Compound Name: [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride
• PubChem CID: 158488316
• Molecular Formula: C76H73Cl4F16N21O9S
• Molecular Weight: 1902.40 g/mol
• Exact Mass: 1899.41
• IUPAC Name: [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride
• SMILES: Cc1c(Cl)c(C(F)(F)F)nn1C1CCOC1=O.Cc1c(N)cnn1-c1ccc(F)cc1.Cc1c(N2CCC(n3nc(C(F)(F)F)[nH+]c3C)C2=O)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(CCO)n2nc(C(F)(F)F)c(Cl)c2C)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(CCOS(C)(=O)=O)n2nc(C(F)(F)F)c(Cl)c2C)cnn1-c1ccc(F)cc1.[Cl-]
• InChI: InChI=1S/C20H20ClF4N5O4S.C19H18ClF4N5O2.C18H16F4N6O.C10H10FN3.C9H8ClF3N2O2.ClH/c1-11-15(10-26-29(11)14-6-4-13(22)5-7-14)27-19(31)16(8-9-34-35(3,32)33)30-12(2)17(21)18(28-30)20(23,24)25;1-10-14(9-25-28(10)13-5-3-12(21)4-6-13)26-18(31)15(7-8-30)29-11(2)16(20)17(27-29)19(22,23)24;1-10-15(9-23-27(10)13-5-3-12(19)4-6-13)26-8-7-14(16(26)29)28-11(2)24-17(25-28)18(20,21)22;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-4-6(10)7(9(11,12)13)14-15(4)5-2-3-17-8(5)16;/h4-7,10,16H,8-9H2,1-3H3,(H,27,31);3-6,9,15,30H,7-8H2,1-2H3,(H,26,31);3-6,9,14H,7-8H2,1-2H3;2-6H,12H2,1H3;5H,2-3H2,1H3;1H
• InChIKey: XLAKUNFLSAHCCS-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 351.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1902.40
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride?

The IUPAC name of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride (CID 158488316) is [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride.

What is the SMILES notation for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride?

The canonical SMILES for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride is Cc1c(Cl)c(C(F)(F)F)nn1C1CCOC1=O.Cc1c(N)cnn1-c1ccc(F)cc1.Cc1c(N2CCC(n3nc(C(F)(F)F)[nH+]c3C)C2=O)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(CCO)n2nc(C(F)(F)F)c(Cl)c2C)cnn1-c1ccc(F)cc1.Cc1c(NC(=O)C(CCOS(C)(=O)=O)n2nc(C(F)(F)F)c(Cl)c2C)cnn1-c1ccc(F)cc1.[Cl-].

What is the InChIKey of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride?

The InChIKey is XLAKUNFLSAHCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF4N5O4S.C19H18ClF4N5O2.C18H16F4N6O.C10H10FN3.C9H8ClF3N2O2.ClH/c1-11-15(10-26-29(11)14-6-4-13(22)5-7-14)27-19(31)16(8-9-34-35(3,32)33)30-12(2)17(21)18(28-30)20(23,24)25;1-10-14(9-25-28(10)13-5-3-12(21)4-6-13)26-18(31)15(7-8-30)29-11(2)16(20)17(27-29)19(22,23)24;1-10-15(9-23-27(10)13-5-3-12(19)4-6-13)26-8-7-14(16(26)29)28-11(2)24-17(25-28)18(20,21)22;1-7-10(12)6-13-14(7)9-4-2-8(11)3-5-9;1-4-6(10)7(9(11,12)13)14-15(4)5-2-3-17-8(5)16;/h4-7,10,16H,8-9H2,1-3H3,(H,27,31);3-6,9,15,30H,7-8H2,1-2H3,(H,26,31);3-6,9,14H,7-8H2,1-2H3;2-6H,12H2,1H3;5H,2-3H2,1H3;1H.

What are the key properties of [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride?

[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride has a molecular weight of 1902.40 g/mol, XLogP of 12.00, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-[[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]amino]-4-oxobutyl] methanesulfonate;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-4-hydroxybutanamide;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]oxolan-2-one;1-(4-fluorophenyl)-5-methylpyrazol-4-amine;1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium-1-yl]pyrrolidin-2-one;chloride is sourced from PubChem (CID 158488316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).