(NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide

C24H23ClF3N5O2 — CID 143257441

About (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide

(NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 143257441) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 143257441
• Molecular Formula: C24H23ClF3N5O2
• Molecular Weight: 505.93 g/mol
• Exact Mass: 505.15
• IUPAC Name: (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: C/N=C(/N=C(\C)c1cccc(OC(F)(F)F)c1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H23ClF3N5O2/c1-15(17-5-3-6-19(13-17)35-24(26,27)28)30-23(29-2)33-14-20(32-12-4-7-21(32)34)22(31-33)16-8-10-18(25)11-9-16/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3/b29-23-,30-15+
• InChIKey: JHFZYMJUPKEMPU-BOFQTIGLSA-N
• XLogP: 4.74
• TPSA: 69.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.93
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide (CID 143257441) is (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide is C/N=C(/N=C(\C)c1cccc(OC(F)(F)F)c1)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is JHFZYMJUPKEMPU-BOFQTIGLSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c1-15(17-5-3-6-19(13-17)35-24(26,27)28)30-23(29-2)33-14-20(32-12-4-7-21(32)34)22(31-33)16-8-10-18(25)11-9-16/h3,5-6,8-11,13,20H,4,7,12,14H2,1-2H3/b29-23-,30-15+.

What are the key properties of (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide?

(NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 505.93 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-5-(4-chlorophenyl)-N'-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-[3-(trifluoromethoxy)phenyl]ethylidene]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 143257441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).