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

C33H28FN7O4S2 — CID 5001382

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

N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 5001382) has the molecular formula C33H28FN7O4S2 and a molecular weight of 669.76 g/mol. Its IUPAC name is N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 5001382
• Molecular Formula: C33H28FN7O4S2
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.16
• IUPAC Name: N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C33H28FN7O4S2/c34-25-12-8-23(9-13-25)28-19-27(29-7-4-18-46-29)38-40(28)31(42)21-47-33-37-36-30(39(33)17-16-22-5-2-1-3-6-22)20-35-32(43)24-10-14-26(15-11-24)41(44)45/h1-15,18,28H,16-17,19-21H2,(H,35,43)
• InChIKey: KPBQKVBSCJQEPF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	6.03
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-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 5001382) is N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

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

The canonical SMILES for N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1CCc1ccccc1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is KPBQKVBSCJQEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN7O4S2/c34-25-12-8-23(9-13-25)28-19-27(29-7-4-18-46-29)38-40(28)31(42)21-47-33-37-36-30(39(33)17-16-22-5-2-1-3-6-22)20-35-32(43)24-10-14-26(15-11-24)41(44)45/h1-15,18,28H,16-17,19-21H2,(H,35,43).

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

N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 669.76 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 5001382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).