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

C19H20ClF3N6O2 — CID 87896784

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

5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 87896784) has the molecular formula C19H20ClF3N6O2 and a molecular weight of 456.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 87896784
• Molecular Formula: C19H20ClF3N6O2
• Molecular Weight: 456.86 g/mol
• Exact Mass: 456.13
• IUPAC Name: 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: N#CN/C(=N\CCCC(F)(F)F)N1CC(N2CCOCC2=O)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C19H20ClF3N6O2/c20-14-4-2-13(3-5-14)17-15(28-8-9-31-11-16(28)30)10-29(27-17)18(26-12-24)25-7-1-6-19(21,22)23/h2-5,15H,1,6-11H2,(H,25,26)
• InChIKey: VFPBCMMCBOSBIN-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 93.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.86
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide (CID 87896784) is 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide is N#CN/C(=N\CCCC(F)(F)F)N1CC(N2CCOCC2=O)C(c2ccc(Cl)cc2)=N1.

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

The InChIKey is VFPBCMMCBOSBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6O2/c20-14-4-2-13(3-5-14)17-15(28-8-9-31-11-16(28)30)10-29(27-17)18(26-12-24)25-7-1-6-19(21,22)23/h2-5,15H,1,6-11H2,(H,25,26).

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

5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 456.86 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-cyano-4-(3-oxomorpholin-4-yl)-N'-(4,4,4-trifluorobutyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 87896784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).