6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide

C24H19ClF3N3OS — CID 169188832

About 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide

6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide (PubChem CID 169188832) has the molecular formula C24H19ClF3N3OS and a molecular weight of 489.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
• PubChem CID: 169188832
• Molecular Formula: C24H19ClF3N3OS
• Molecular Weight: 489.95 g/mol
• Exact Mass: 489.09
• IUPAC Name: 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide
• SMILES: O=C(NSc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
• InChI: InChI=1S/C24H19ClF3N3OS/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-31(29-22)23(32)30-33-20-12-8-18(9-13-20)24(26,27)28/h1-13,21H,14-15H2,(H,30,32)
• InChIKey: VXZIFZVRXSNUGB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 44.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.95
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?

The IUPAC name of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide (CID 169188832) is 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide.

What is the SMILES notation for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?

The canonical SMILES for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide is O=C(NSc1ccc(C(F)(F)F)cc1)N1CCC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.

What is the InChIKey of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?

The InChIKey is VXZIFZVRXSNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3OS/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-15-31(29-22)23(32)30-33-20-12-8-18(9-13-20)24(26,27)28/h1-13,21H,14-15H2,(H,30,32).

What are the key properties of 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide?

6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide has a molecular weight of 489.95 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-5-phenyl-N-[4-(trifluoromethyl)phenyl]sulfanyl-4,5-dihydro-3H-pyridazine-2-carboxamide is sourced from PubChem (CID 169188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).