acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)

C74H70N12O14 — CID 163330215

About acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)

acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione) (PubChem CID 163330215) has the molecular formula C74H70N12O14 and a molecular weight of 1351.44 g/mol. Its IUPAC name is acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione).

Molecular Properties

• Compound Name: acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)
• PubChem CID: 163330215
• Molecular Formula: C74H70N12O14
• Molecular Weight: 1351.44 g/mol
• Exact Mass: 1350.51
• IUPAC Name: acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)
• SMILES: CC(=O)O.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1
• InChI: InChI=1S/3C24H22N4O4.C2H4O2/c3*1-3-11-32-18-9-10-19(15(2)12-18)21-16(13-20-22(29)25-24(31)26-23(20)30)14-28(27-21)17-7-5-4-6-8-17;1-2(3)4/h3*4-10,12-14H,3,11H2,1-2H3,(H2,25,26,29,30,31);1H3,(H,3,4)
• InChIKey: UPDWJNZMQJAXJY-UHFFFAOYSA-N
• XLogP: 10.25
• TPSA: 344.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.44
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	7
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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)?

The IUPAC name of acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione) (CID 163330215) is acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione).

What is the SMILES notation for acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)?

The canonical SMILES for acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione) is CC(=O)O.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)c(C)c1.

What is the InChIKey of acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)?

The InChIKey is UPDWJNZMQJAXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H22N4O4.C2H4O2/c3*1-3-11-32-18-9-10-19(15(2)12-18)21-16(13-20-22(29)25-24(31)26-23(20)30)14-28(27-21)17-7-5-4-6-8-17;1-2(3)4/h3*4-10,12-14H,3,11H2,1-2H3,(H2,25,26,29,30,31);1H3,(H,3,4).

What are the key properties of acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione)?

acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione) has a molecular weight of 1351.44 g/mol, XLogP of 10.25, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;tris(5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione) is sourced from PubChem (CID 163330215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).