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

C30H28BrN7O4S — CID 99661081

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

N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 99661081) has the molecular formula C30H28BrN7O4S and a molecular weight of 662.57 g/mol. Its IUPAC name is N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 99661081
• Molecular Formula: C30H28BrN7O4S
• Molecular Weight: 662.57 g/mol
• Exact Mass: 661.11
• IUPAC Name: N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2C)cc1
• InChI: InChI=1S/C30H28BrN7O4S/c1-18-7-9-21(10-8-18)26-15-24(20-11-13-22(31)14-12-20)35-37(26)28(39)17-43-30-34-33-27(36(30)3)16-32-29(40)23-5-4-6-25(19(23)2)38(41)42/h4-14,26H,15-17H2,1-3H3,(H,32,40)/t26-/m1/s1
• InChIKey: HRIOENZWRNINLW-AREMUKBSSA-N
• XLogP: 5.50
• TPSA: 135.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 99661081) is N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2C)cc1.

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

The InChIKey is HRIOENZWRNINLW-AREMUKBSSA-N. The full InChI is InChI=1S/C30H28BrN7O4S/c1-18-7-9-21(10-8-18)26-15-24(20-11-13-22(31)14-12-20)35-37(26)28(39)17-43-30-34-33-27(36(30)3)16-32-29(40)23-5-4-6-25(19(23)2)38(41)42/h4-14,26H,15-17H2,1-3H3,(H,32,40)/t26-/m1/s1.

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

N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 662.57 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3R)-5-(4-bromophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 99661081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).