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

C31H24FN7O4S2 — CID 99655900

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

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (PubChem CID 99655900) has the molecular formula C31H24FN7O4S2 and a molecular weight of 641.71 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-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• PubChem CID: 99655900
• Molecular Formula: C31H24FN7O4S2
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.13
• IUPAC Name: N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide
• SMILES: O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H24FN7O4S2/c32-22-12-8-20(9-13-22)26-17-25(27-7-4-16-44-27)36-38(26)29(40)19-45-31-35-34-28(37(31)23-5-2-1-3-6-23)18-33-30(41)21-10-14-24(15-11-21)39(42)43/h1-16,26H,17-19H2,(H,33,41)/t26-/m1/s1
• InChIKey: CAOWQTNIGVWZRJ-AREMUKBSSA-N
• XLogP: 5.78
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	5.78
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-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The IUPAC name of N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide (CID 99655900) is N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide.

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-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The canonical SMILES for N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is O=C(NCc1nnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)n1-c1ccccc1)c1ccc([N+](=O)[O-])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-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

The InChIKey is CAOWQTNIGVWZRJ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H24FN7O4S2/c32-22-12-8-20(9-13-22)26-17-25(27-7-4-16-44-27)36-38(26)29(40)19-45-31-35-34-28(37(31)23-5-2-1-3-6-23)18-33-30(41)21-10-14-24(15-11-21)39(42)43/h1-16,26H,17-19H2,(H,33,41)/t26-/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-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide?

N-[[5-[2-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide has a molecular weight of 641.71 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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-phenyl-1,2,4-triazol-3-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 99655900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).