5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione

C34H22N4O4S2 — CID 15323959

About 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione

5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione (PubChem CID 15323959) has the molecular formula C34H22N4O4S2 and a molecular weight of 614.71 g/mol. Its IUPAC name is 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione.

Molecular Properties

• Compound Name: 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione
• PubChem CID: 15323959
• Molecular Formula: C34H22N4O4S2
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.11
• IUPAC Name: 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione
• SMILES: O=C1SC(=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)SC(=O)C1C1C(=O)N(c2ccccc2)N=C1c1ccccc1
• InChI: InChI=1S/C34H22N4O4S2/c39-30-25(28(21-13-5-1-6-14-21)35-37(30)23-17-9-3-10-18-23)26-32(41)43-34(44-33(26)42)27-29(22-15-7-2-8-16-22)36-38(31(27)40)24-19-11-4-12-20-24/h1-20,25-26H/b34-27-
• InChIKey: ZSKWRTYFHGVYKN-YLHCSOALSA-N
• XLogP: 5.87
• TPSA: 99.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione?

The IUPAC name of 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione (CID 15323959) is 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione.

What is the SMILES notation for 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione?

The canonical SMILES for 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione is O=C1SC(=C2C(=O)N(c3ccccc3)N=C2c2ccccc2)SC(=O)C1C1C(=O)N(c2ccccc2)N=C1c1ccccc1.

What is the InChIKey of 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione?

The InChIKey is ZSKWRTYFHGVYKN-YLHCSOALSA-N. The full InChI is InChI=1S/C34H22N4O4S2/c39-30-25(28(21-13-5-1-6-14-21)35-37(30)23-17-9-3-10-18-23)26-32(41)43-34(44-33(26)42)27-29(22-15-7-2-8-16-22)36-38(31(27)40)24-19-11-4-12-20-24/h1-20,25-26H/b34-27-.

What are the key properties of 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione?

5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione has a molecular weight of 614.71 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-2-(5-oxo-1,3-diphenylpyrazol-4-ylidene)-1,3-dithiane-4,6-dione is sourced from PubChem (CID 15323959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).