N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C32H26FN7O5S2 — CID 99665388

About N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 99665388) has the molecular formula C32H26FN7O5S2 and a molecular weight of 671.74 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• PubChem CID: 99665388
• Molecular Formula: C32H26FN7O5S2
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.14
• IUPAC Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C32H26FN7O5S2/c1-45-25-14-6-21(7-15-25)31(42)34-18-29-35-36-32(38(29)23-10-12-24(13-11-23)40(43)44)47-19-30(41)39-27(20-4-8-22(33)9-5-20)17-26(37-39)28-3-2-16-46-28/h2-16,27H,17-19H2,1H3,(H,34,42)/t27-/m1/s1
• InChIKey: WOXRFKZVLSDKHG-HHHXNRCGSA-N
• XLogP: 5.78
• TPSA: 144.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	5.78
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-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 99665388) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

What is the SMILES notation for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2-c2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

The InChIKey is WOXRFKZVLSDKHG-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H26FN7O5S2/c1-45-25-14-6-21(7-15-25)31(42)34-18-29-35-36-32(38(29)23-10-12-24(13-11-23)40(43)44)47-19-30(41)39-27(20-4-8-22(33)9-5-20)17-26(37-39)28-3-2-16-46-28/h2-16,27H,17-19H2,1H3,(H,34,42)/t27-/m1/s1.

What are the key properties of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 671.74 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 99665388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).