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

C24H22ClF3N6O — CID 142988392

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988392) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988392
• Molecular Formula: C24H22ClF3N6O
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCc1ccccc1C(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H22ClF3N6O/c25-18-9-7-17(8-10-18)22-20(33-13-3-6-21(33)35)14-34(32-22)23(31-15-29)30-12-11-16-4-1-2-5-19(16)24(26,27)28/h1-2,4-5,7-10,20H,3,6,11-14H2,(H,30,31)
• InChIKey: VHCKLIMQEBDJON-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 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide (CID 142988392) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCc1ccccc1C(F)(F)F)N1CC(N2CCCC2=O)C(c2ccc(Cl)cc2)=N1.

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

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

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

5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-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 5-(4-chlorophenyl)-N-cyano-4-(2-oxopyrrolidin-1-yl)-N'-[2-[2-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).