5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide

C20H22ClF3N6O — CID 142988489

About 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 142988489) has the molecular formula C20H22ClF3N6O and a molecular weight of 454.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 142988489
• Molecular Formula: C20H22ClF3N6O
• Molecular Weight: 454.88 g/mol
• Exact Mass: 454.15
• IUPAC Name: 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCCC(F)(F)F)N1CC(N2CCCCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C20H22ClF3N6O/c21-15-7-5-14(6-8-15)18-16(29-11-2-1-4-17(29)31)12-30(28-18)19(27-13-25)26-10-3-9-20(22,23)24/h5-8,16H,1-4,9-12H2,(H,26,27)
• InChIKey: YLGVNLKREAXYDC-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 84.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.88
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide (CID 142988489) is 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCCC(F)(F)F)N1CC(N2CCCCC2=O)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is YLGVNLKREAXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O/c21-15-7-5-14(6-8-15)18-16(29-11-2-1-4-17(29)31)12-30(28-18)19(27-13-25)26-10-3-9-20(22,23)24/h5-8,16H,1-4,9-12H2,(H,26,27).

What are the key properties of 5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide?

5-(4-chlorophenyl)-N-cyano-4-(2-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 454.88 g/mol, XLogP of 3.51, 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-oxopiperidin-1-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 142988489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).