5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H13Cl2F3N4O3S — CID 90700790

About 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90700790) has the molecular formula C22H13Cl2F3N4O3S and a molecular weight of 541.34 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90700790
• Molecular Formula: C22H13Cl2F3N4O3S
• Molecular Weight: 541.34 g/mol
• Exact Mass: 540.00
• IUPAC Name: 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cn1nc(C(F)(F)F)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1Oc1cccc(Cl)c1
• InChI: InChI=1S/C22H13Cl2F3N4O3S/c1-30-20(34-14-4-2-3-12(24)9-14)15(17(29-30)22(25,26)27)10-16-18(32)28-21(35)31(19(16)33)13-7-5-11(23)6-8-13/h2-10H,1H3,(H,28,32,35)
• InChIKey: JXYKVKFCABLAHR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.34
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90700790) is 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1nc(C(F)(F)F)c(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1Oc1cccc(Cl)c1.

What is the InChIKey of 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is JXYKVKFCABLAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F3N4O3S/c1-30-20(34-14-4-2-3-12(24)9-14)15(17(29-30)22(25,26)27)10-16-18(32)28-21(35)31(19(16)33)13-7-5-11(23)6-8-13/h2-10H,1H3,(H,28,32,35).

What are the key properties of 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 541.34 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90700790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).