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

C37H34N4O5S2 — CID 19131582

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

(5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131582) has the molecular formula C37H34N4O5S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131582
• Molecular Formula: C37H34N4O5S2
• Molecular Weight: 678.84 g/mol
• Exact Mass: 678.20
• IUPAC Name: (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H34N4O5S2/c1-3-4-19-47-31-16-12-26(13-17-31)35-27(23-40(39-35)28-8-6-5-7-9-28)21-32-34(25-10-14-30(46-2)15-11-25)33(22-38)37(43)41(36(32)42)29-18-20-48(44,45)24-29/h5-17,21,23,29H,3-4,18-20,24H2,1-2H3/b32-21-
• InChIKey: BQTDGJXBQSKGDF-QXPFVDMISA-N
• XLogP: 6.36
• TPSA: 122.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.84
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (CID 19131582) is (5Z)-5-[[3-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-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-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is CCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2c2ccc(OC)cc2)cc1.

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

The InChIKey is BQTDGJXBQSKGDF-QXPFVDMISA-N. The full InChI is InChI=1S/C37H34N4O5S2/c1-3-4-19-47-31-16-12-26(13-17-31)35-27(23-40(39-35)28-8-6-5-7-9-28)21-32-34(25-10-14-30(46-2)15-11-25)33(22-38)37(43)41(36(32)42)29-18-20-48(44,45)24-29/h5-17,21,23,29H,3-4,18-20,24H2,1-2H3/b32-21-.

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

(5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 678.84 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).