N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

C26H23N5O5S — CID 21167259

About N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide

N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 21167259) has the molecular formula C26H23N5O5S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
• PubChem CID: 21167259
• Molecular Formula: C26H23N5O5S
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.14
• IUPAC Name: N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
• SMILES: Cc1c(NC(=O)CSc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C26H23N5O5S/c1-17-24(26(34)30(29(17)2)20-6-4-3-5-7-20)28-23(32)16-37-22-14-10-19(11-15-22)27-25(33)18-8-12-21(13-9-18)31(35)36/h3-15H,16H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: CCHVSPFJUZLJHD-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 128.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

The IUPAC name of N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide (CID 21167259) is N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide.

What is the SMILES notation for N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

The canonical SMILES for N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is Cc1c(NC(=O)CSc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

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

What are the key properties of N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide?

N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 517.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 21167259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).