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

C122H114N20O16 — CID 159377252

About 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-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;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 159377252) has the molecular formula C122H114N20O16 and a molecular weight of 2116.38 g/mol. Its IUPAC name is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
• PubChem CID: 159377252
• Molecular Formula: C122H114N20O16
• Molecular Weight: 2116.38 g/mol
• Exact Mass: 2114.87
• IUPAC Name: 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione
• SMILES: C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)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.CCOc1ccc(-c2nn(-c3ccc(C)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
• InChI: InChI=1S/C27H28N4O3.2C25H24N4O3.C23H20N4O4.C22H18N4O3/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;2*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;1-3-31-18-10-6-15(7-11-18)20-16(12-19-21(28)24-23(30)25-22(19)29)13-27(26-20)17-8-4-14(2)5-9-17;1-14-23-21(27)19(22(28)24-14)12-16-13-26(17-6-4-3-5-7-17)25-20(16)15-8-10-18(29-2)11-9-15/h7-15,17-18H,2,5-6,16H2,1,3-4H3;2*5-13,15-16H,2-4,14H2,1H3,(H,26,30)(H,27,31);4-13H,3H2,1-2H3,(H2,24,25,28,29,30);3-13H,1H2,2H3,(H,23,27)(H,24,28)
• InChIKey: LKLXZANEECRIBW-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 451.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2116.38
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione (CID 159377252) is 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)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.CCOc1ccc(-c2nn(-c3ccc(C)cc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1.

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

The InChIKey is LKLXZANEECRIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3.2C25H24N4O3.C23H20N4O4.C22H18N4O3/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;2*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;1-3-31-18-10-6-15(7-11-18)20-16(12-19-21(28)24-23(30)25-22(19)29)13-27(26-20)17-8-4-14(2)5-9-17;1-14-23-21(27)19(22(28)24-14)12-16-13-26(17-6-4-3-5-7-17)25-20(16)15-8-10-18(29-2)11-9-15/h7-15,17-18H,2,5-6,16H2,1,3-4H3;2*5-13,15-16H,2-4,14H2,1H3,(H,26,30)(H,27,31);4-13H,3H2,1-2H3,(H2,24,25,28,29,30);3-13H,1H2,2H3,(H,23,27)(H,24,28).

What are the key properties of 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-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;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 2116.38 g/mol, XLogP of 11.18, 30 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione;bis(5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione);5-[[3-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione;5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 159377252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).