1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene

C₄₅H₄₃Cl₂F₈IN₁₀O₂ — CID 162050189

About 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene

1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene (PubChem CID 162050189) has the molecular formula C₄₅H₄₃Cl₂F₈IN₁₀O₂ and a molecular weight of 1105.70 g/mol. Its IUPAC name is 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene.

Molecular Properties

• Compound Name: 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene
• PubChem CID: 162050189
• Molecular Formula: C₄₅H₄₃Cl₂F₈IN₁₀O₂
• Molecular Weight: 1105.70 g/mol
• Exact Mass: 1104.19
• IUPAC Name: 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene
• SMILES: C/C=C(\C)c1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1.CC=C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2I)C1=O
• InChI: InChI=1S/C22H20ClF4N5O.C18H13ClF4IN5O.C5H10/c1-4-12(2)19-17(11-28-32(19)15-7-5-14(24)6-8-15)30-10-9-16(21(30)33)31-13(3)18(23)20(29-31)22(25,26)27;1-9-14(19)15(18(21,22)23)26-28(9)12-6-7-27(17(12)30)13-8-25-29(16(13)24)11-4-2-10(20)3-5-11;1-4-5(2)3/h4-8,11,16H,9-10H2,1-3H3;2-5,8,12H,6-7H2,1H3;4H,1-3H3/b12-4+
• InChIKey: YYLFTOJBXVDWMM-NOZHJXJUSA-N
• XLogP: 12.33
• TPSA: 111.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.70
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene?

The IUPAC name of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene (CID 162050189) is 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene.

What is the SMILES notation for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene?

The canonical SMILES for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene is C/C=C(\C)c1c(N2CCC(n3nc(C(F)(F)F)c(Cl)c3C)C2=O)cnn1-c1ccc(F)cc1.CC=C(C)C.Cc1c(Cl)c(C(F)(F)F)nn1C1CCN(c2cnn(-c3ccc(F)cc3)c2I)C1=O.

What is the InChIKey of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene?

The InChIKey is YYLFTOJBXVDWMM-NOZHJXJUSA-N. The full InChI is InChI=1S/C22H20ClF4N5O.C18H13ClF4IN5O.C5H10/c1-4-12(2)19-17(11-28-32(19)15-7-5-14(24)6-8-15)30-10-9-16(21(30)33)31-13(3)18(23)20(29-31)22(25,26)27;1-9-14(19)15(18(21,22)23)26-28(9)12-6-7-27(17(12)30)13-8-25-29(16(13)24)11-4-2-10(20)3-5-11;1-4-5(2)3/h4-8,11,16H,9-10H2,1-3H3;2-5,8,12H,6-7H2,1H3;4H,1-3H3/b12-4+;;.

What are the key properties of 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene?

1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene has a molecular weight of 1105.70 g/mol, XLogP of 12.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(E)-but-2-en-2-yl]-1-(4-fluorophenyl)pyrazol-4-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-2-one;3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[1-(4-fluorophenyl)-5-iodopyrazol-4-yl]pyrrolidin-2-one;2-methylbut-2-ene is sourced from PubChem (CID 162050189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162050189 — identifiers, structure, computed properties (public domain)

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