5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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)

C68H55Cl3N12O9 — CID 161231889

About 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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 161231889) has the molecular formula C68H55Cl3N12O9 and a molecular weight of 1290.62 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;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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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: 161231889
• Molecular Formula: C68H55Cl3N12O9
• Molecular Weight: 1290.62 g/mol
• Exact Mass: 1288.33
• IUPAC Name: 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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=c1n(C)c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)n1C
• InChI: InChI=1S/C24H21ClN4O3.2C22H17ClN4O3/c1-15-27(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;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/h5-14H,1H2,2-4H3;2*3-12H,1H2,2H3,(H,24,28)(H,25,29)
• InChIKey: UYVZLAQUZRKEDD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 256.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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;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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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 161231889) is 5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-1,3-dimethyl-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=c1n(C)c(=O)c(=Cc2cn(-c3ccc(Cl)cc3)nc2-c2ccc(OC)cc2)c(=O)n1C.

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

The InChIKey is UYVZLAQUZRKEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O3.2C22H17ClN4O3/c1-15-27(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;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/h5-14H,1H2,2-4H3;2*3-12H,1H2,2H3,(H,24,28)(H,25,29).

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;bis(5-[[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-methylidene-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;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 1290.62 g/mol, XLogP of 5.47, 12 rotatable bonds, 4 hydrogen bond donors, and 17 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;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 161231889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).