diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate

C28H24N4O8S — CID 20559303

About diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate

diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate (PubChem CID 20559303) has the molecular formula C28H24N4O8S and a molecular weight of 576.59 g/mol. Its IUPAC name is diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate
• PubChem CID: 20559303
• Molecular Formula: C28H24N4O8S
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.13
• IUPAC Name: diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate
• SMILES: CCOC(=O)c1cc(C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2Sc2ccccc2[N+](=O)[O-])cc(C(=O)OCC)c1
• InChI: InChI=1S/C28H24N4O8S/c1-3-39-27(35)18-14-17(15-19(16-18)28(36)40-4-2)25(33)29-24-23(41-22-13-9-8-12-21(22)32(37)38)26(34)31(30-24)20-10-6-5-7-11-20/h5-16,30H,3-4H2,1-2H3,(H,29,33)
• InChIKey: KRIXTGIXYOMCDN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 162.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate?

The IUPAC name of diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate (CID 20559303) is diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate.

What is the SMILES notation for diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate?

The canonical SMILES for diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2Sc2ccccc2[N+](=O)[O-])cc(C(=O)OCC)c1.

What is the InChIKey of diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate?

The InChIKey is KRIXTGIXYOMCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O8S/c1-3-39-27(35)18-14-17(15-19(16-18)28(36)40-4-2)25(33)29-24-23(41-22-13-9-8-12-21(22)32(37)38)26(34)31(30-24)20-10-6-5-7-11-20/h5-16,30H,3-4H2,1-2H3,(H,29,33).

What are the key properties of diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate?

diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 576.59 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[4-(2-nitrophenyl)sulfanyl-3-oxo-2-phenyl-1H-pyrazol-5-yl]carbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 20559303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).