5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C78H61ClN12O10S — CID 162090622

About 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 162090622) has the molecular formula C78H61ClN12O10S and a molecular weight of 1393.94 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 162090622
• Molecular Formula: C78H61ClN12O10S
• Molecular Weight: 1393.94 g/mol
• Exact Mass: 1392.40
• IUPAC Name: 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: C=c1n(C)c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)n1C.O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1.O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C27H20N4O4.C27H20N4O3S.C24H21ClN4O3/c32-25-23(26(33)29-27(34)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)35-17-18-7-3-1-4-8-18;32-25-23(26(33)29-27(35)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)34-17-18-7-3-1-4-8-18;1-15-27(2)23(30)21(24(31)28(15)3)13-17-14-29(19-9-7-18(25)8-10-19)26-22(17)16-5-11-20(32-4)12-6-16/h1-16H,17H2,(H2,28,29,32,33,34);1-16H,17H2,(H2,28,29,32,33,35);5-14H,1H2,2-4H3
• InChIKey: ZDOBYXOPFRQZDA-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 258.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.94
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 162090622) is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C=c1n(C)c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)n1C.O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)C(=O)N1.O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is ZDOBYXOPFRQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4.C27H20N4O3S.C24H21ClN4O3/c32-25-23(26(33)29-27(34)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)35-17-18-7-3-1-4-8-18;32-25-23(26(33)29-27(35)28-25)15-20-16-31(21-9-5-2-6-10-21)30-24(20)19-11-13-22(14-12-19)34-17-18-7-3-1-4-8-18;1-15-27(2)23(30)21(24(31)28(15)3)13-17-14-29(19-9-7-18(25)8-10-19)26-22(17)16-5-11-20(32-4)12-6-16/h1-16H,17H2,(H2,28,29,32,33,34);1-16H,17H2,(H2,28,29,32,33,35);5-14H,1H2,2-4H3.

What are the key properties of 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 1393.94 g/mol, XLogP of 9.74, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 162090622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).