N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

C24H22ClF3N6O — CID 142988391

About N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide

N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988391) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988391
• Molecular Formula: C24H22ClF3N6O
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.15
• IUPAC Name: N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1cccc(Cl)c1)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C24H22ClF3N6O/c25-19-4-1-3-16(13-19)10-11-30-23(31-15-29)34-14-20(33-12-2-5-21(33)35)22(32-34)17-6-8-18(9-7-17)24(26,27)28/h1,3-4,6-9,13,20H,2,5,10-12,14H2,(H,30,31)
• InChIKey: GVAOAQIWRIKFCH-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988391) is N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1cccc(Cl)c1)N1CC(N2CCCC2=O)C(c2ccc(C(F)(F)F)cc2)=N1.

What is the InChIKey of N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is GVAOAQIWRIKFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c25-19-4-1-3-16(13-19)10-11-30-23(31-15-29)34-14-20(33-12-2-5-21(33)35)22(32-34)17-6-8-18(9-7-17)24(26,27)28/h1,3-4,6-9,13,20H,2,5,10-12,14H2,(H,30,31).

What are the key properties of N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide?

N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 502.93 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).