3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

C26H23N5O5S — CID 19298495

About 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide

3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (PubChem CID 19298495) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• PubChem CID: 19298495
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C26H23N5O5S/c1-2-22(26(34)28-23-16-24(32)30(29-23)19-10-4-3-5-11-19)37-21-13-7-9-18(15-21)27-25(33)17-8-6-12-20(14-17)31(35)36/h3-15,22H,2,16H2,1H3,(H,27,33)(H,28,29,34)
• InChIKey: RLVGNFLVIAPYCD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 134.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'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 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The IUPAC name of 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide (CID 19298495) is 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is CCC(Sc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1)C(=O)NC1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

The InChIKey is RLVGNFLVIAPYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S/c1-2-22(26(34)28-23-16-24(32)30(29-23)19-10-4-3-5-11-19)37-21-13-7-9-18(15-21)27-25(33)17-8-6-12-20(14-17)31(35)36/h3-15,22H,2,16H2,1H3,(H,27,33)(H,28,29,34).

What are the key properties of 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide?

3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide has a molecular weight of 517.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).