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

C114H98N20O15 — CID 157414027

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

bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) (PubChem CID 157414027) has the molecular formula C114H98N20O15 and a molecular weight of 1988.16 g/mol. Its IUPAC name is bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione).

Molecular Properties

• Compound Name: bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione)
• PubChem CID: 157414027
• Molecular Formula: C114H98N20O15
• Molecular Weight: 1988.16 g/mol
• Exact Mass: 1986.75
• IUPAC Name: bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(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(OC)cc2)c(=O)[nH]1.C=c1[nH]c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c(=O)[nH]1.C=c1n(C)c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c(=O)n1C.C=c1n(C)c(=O)c(=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c(=O)n1C
• InChI: InChI=1S/2C24H22N4O3.3C22H18N4O3/c2*1-16-26(2)23(29)21(24(30)27(16)3)14-18-15-28(19-8-6-5-7-9-19)25-22(18)17-10-12-20(31-4)13-11-17;3*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/h2*5-15H,1H2,2-4H3;3*3-13H,1H2,2H3,(H,23,27)(H,24,28)
• InChIKey: BOPXNPIXYFKDCR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 420.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1988.16
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) (CID 157414027) is bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione).

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

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

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

The InChIKey is BOPXNPIXYFKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N4O3.3C22H18N4O3/c2*1-16-26(2)23(29)21(24(30)27(16)3)14-18-15-28(19-8-6-5-7-9-19)25-22(18)17-10-12-20(31-4)13-11-17;3*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/h2*5-15H,1H2,2-4H3;3*3-13H,1H2,2H3,(H,23,27)(H,24,28).

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

bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) has a molecular weight of 1988.16 g/mol, XLogP of 5.86, 20 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-2-methylidene-1,3-diazinane-4,6-dione);tris(5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methylidene-1,3-diazinane-4,6-dione) is sourced from PubChem (CID 157414027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).