N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

C33H29N7O4S2 — CID 3336767

About N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide

N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 3336767) has the molecular formula C33H29N7O4S2 and a molecular weight of 651.77 g/mol. Its IUPAC name is N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 3336767
• Molecular Formula: C33H29N7O4S2
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.17
• IUPAC Name: N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1
• InChI: InChI=1S/C33H29N7O4S2/c1-22-9-11-24(12-10-22)28-18-27(29-8-5-17-45-29)37-39(28)31(41)21-46-33-36-35-30(38(33)20-23-6-3-2-4-7-23)19-34-32(42)25-13-15-26(16-14-25)40(43)44/h2-17,28H,18-21H2,1H3,(H,34,42)
• InChIKey: GLAUZBBRWOOLGV-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
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 N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 3336767) is N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

What is the SMILES notation for N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2Cc2ccccc2)cc1.

What is the InChIKey of N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The InChIKey is GLAUZBBRWOOLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O4S2/c1-22-9-11-24(12-10-22)28-18-27(29-8-5-17-45-29)37-39(28)31(41)21-46-33-36-35-30(38(33)20-23-6-3-2-4-7-23)19-34-32(42)25-13-15-26(16-14-25)40(43)44/h2-17,28H,18-21H2,1H3,(H,34,42).

What are the key properties of N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 651.77 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-benzyl-5-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 3336767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).