(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

C34H27BrN4O6S — CID 19131540

About (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131540) has the molecular formula C34H27BrN4O6S and a molecular weight of 699.58 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131540
• Molecular Formula: C34H27BrN4O6S
• Molecular Weight: 699.58 g/mol
• Exact Mass: 698.08
• IUPAC Name: (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)cc1
• InChI: InChI=1S/C34H27BrN4O6S/c1-44-26-11-8-21(9-12-26)31-27(33(40)39(34(41)28(31)18-36)25-14-15-46(42,43)20-25)16-23-19-38(24-6-4-3-5-7-24)37-32(23)22-10-13-30(45-2)29(35)17-22/h3-13,16-17,19,25H,14-15,20H2,1-2H3/b27-16-
• InChIKey: QHUVWDSGQLHRDN-YUMHPJSZSA-N
• XLogP: 5.24
• TPSA: 131.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.58
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (CID 19131540) is (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OC)c(Br)c2)cc1.

What is the InChIKey of (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is QHUVWDSGQLHRDN-YUMHPJSZSA-N. The full InChI is InChI=1S/C34H27BrN4O6S/c1-44-26-11-8-21(9-12-26)31-27(33(40)39(34(41)28(31)18-36)25-14-15-46(42,43)20-25)16-23-19-38(24-6-4-3-5-7-24)37-32(23)22-10-13-30(45-2)29(35)17-22/h3-13,16-17,19,25H,14-15,20H2,1-2H3/b27-16-.

What are the key properties of (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 699.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).