5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)

C121H109Cl3N20O15 — CID 161358412

About 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)

5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) (PubChem CID 161358412) has the molecular formula C121H109Cl3N20O15 and a molecular weight of 2189.69 g/mol. Its IUPAC name is 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione).

Molecular Properties

• Compound Name: 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)
• PubChem CID: 161358412
• Molecular Formula: C121H109Cl3N20O15
• Molecular Weight: 2189.69 g/mol
• Exact Mass: 2186.74
• IUPAC Name: 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)
• SMILES: C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OCCCC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)c(=O)[nH]1.C=c1n(C)c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)c(=O)n1C
• InChI: InChI=1S/C27H28N4O3.C25H23ClN4O3.C25H24N4O3.2C22H17ClN4O3/c1-5-6-16-34-23-14-12-20(13-15-23)25-21(18-31(28-25)22-10-8-7-9-11-22)17-24-26(32)29(3)19(2)30(4)27(24)33;1-3-4-13-33-21-11-5-17(6-12-21)23-18(14-22-24(31)27-16(2)28-25(22)32)15-30(29-23)20-9-7-19(26)8-10-20;1-3-4-14-32-21-12-10-18(11-13-21)23-19(15-22-24(30)26-17(2)27-25(22)31)16-29(28-23)20-8-6-5-7-9-20;2*1-13-24-21(28)19(22(29)25-13)11-15-12-27(17-7-5-16(23)6-8-17)26-20(15)14-3-9-18(30-2)10-4-14/h7-15,17-18H,2,5-6,16H2,1,3-4H3;5-12,14-15H,2-4,13H2,1H3,(H,27,31)(H,28,32);5-13,15-16H,2-4,14H2,1H3,(H,26,30)(H,27,31);2*3-12H,1H2,2H3,(H,24,28)(H,25,29)
• InChIKey: VOVQOHIVNYZWGL-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 442.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2189.69
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)?

The IUPAC name of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) (CID 161358412) is 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione).

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

The canonical SMILES for 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) is C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OCCCC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)c(=O)[nH]1.C=c1n(C)c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OCCCC)cc2)c(=O)n1C.

What is the InChIKey of 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)?

The InChIKey is VOVQOHIVNYZWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.C25H23ClN4O3.C25H24N4O3.2C22H17ClN4O3/c1-5-6-16-34-23-14-12-20(13-15-23)25-21(18-31(28-25)22-10-8-7-9-11-22)17-24-26(32)29(3)19(2)30(4)27(24)33;1-3-4-13-33-21-11-5-17(6-12-21)23-18(14-22-24(31)27-16(2)28-25(22)32)15-30(29-23)20-9-7-19(26)8-10-20;1-3-4-14-32-21-12-10-18(11-13-21)23-19(15-22-24(30)26-17(2)27-25(22)31)16-29(28-23)20-8-6-5-7-9-20;2*1-13-24-21(28)19(22(29)25-13)11-15-12-27(17-7-5-16(23)6-8-17)26-20(15)14-3-9-18(30-2)10-4-14/h7-15,17-18H,2,5-6,16H2,1,3-4H3;5-12,14-15H,2-4,13H2,1H3,(H,27,31)(H,28,32);5-13,15-16H,2-4,14H2,1H3,(H,26,30)(H,27,31);2*3-12H,1H2,2H3,(H,24,28)(H,25,29).

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

5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) has a molecular weight of 2189.69 g/mol, XLogP of 11.31, 29 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxyphenyl)-1-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) is sourced from PubChem (CID 161358412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).