N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C36H33N7O6S — CID 92906527

About N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 92906527) has the molecular formula C36H33N7O6S and a molecular weight of 691.77 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• PubChem CID: 92906527
• Molecular Formula: C36H33N7O6S
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.22
• IUPAC Name: N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• SMILES: COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(C)cc3)C2)cc1
• InChI: InChI=1S/C36H33N7O6S/c1-24-8-10-26(11-9-24)32-20-31(25-12-18-29(48-2)19-13-25)40-42(32)35(45)23-50-36-39-38-33(41(36)27-14-16-28(17-15-27)43(46)47)21-37-34(44)22-49-30-6-4-3-5-7-30/h3-19,32H,20-23H2,1-2H3,(H,37,44)/t32-/m0/s1
• InChIKey: WOUPRLITGIBUSB-YTTGMZPUSA-N
• XLogP: 5.66
• TPSA: 154.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The IUPAC name of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 92906527) is N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The canonical SMILES for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is COc1ccc(C2=NN(C(=O)CSc3nnc(CNC(=O)COc4ccccc4)n3-c3ccc([N+](=O)[O-])cc3)[C@H](c3ccc(C)cc3)C2)cc1.

What is the InChIKey of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The InChIKey is WOUPRLITGIBUSB-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H33N7O6S/c1-24-8-10-26(11-9-24)32-20-31(25-12-18-29(48-2)19-13-25)40-42(32)35(45)23-50-36-39-38-33(41(36)27-14-16-28(17-15-27)43(46)47)21-37-34(44)22-49-30-6-4-3-5-7-30/h3-19,32H,20-23H2,1-2H3,(H,37,44)/t32-/m0/s1.

What are the key properties of N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 691.77 g/mol, XLogP of 5.66, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 92906527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).