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

C29H25BrFN7O4S — CID 99661118

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

N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 99661118) has the molecular formula C29H25BrFN7O4S and a molecular weight of 666.53 g/mol. Its IUPAC name is N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 99661118
• Molecular Formula: C29H25BrFN7O4S
• Molecular Weight: 666.53 g/mol
• Exact Mass: 665.09
• IUPAC Name: N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccc(F)cc3)n2C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H25BrFN7O4S/c1-17-22(4-3-5-24(17)38(41)42)28(40)32-15-26-33-34-29(36(26)2)43-16-27(39)37-25(19-8-12-21(31)13-9-19)14-23(35-37)18-6-10-20(30)11-7-18/h3-13,25H,14-16H2,1-2H3,(H,32,40)/t25-/m0/s1
• InChIKey: YYDLDJFQSXYMSN-VWLOTQADSA-N
• XLogP: 5.33
• 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	666.53
LogP ≤ 5	5.33
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-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 99661118) is N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCc2nnc(SCC(=O)N3N=C(c4ccc(Br)cc4)C[C@H]3c3ccc(F)cc3)n2C)cccc1[N+](=O)[O-].

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

The InChIKey is YYDLDJFQSXYMSN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25BrFN7O4S/c1-17-22(4-3-5-24(17)38(41)42)28(40)32-15-26-33-34-29(36(26)2)43-16-27(39)37-25(19-8-12-21(31)13-9-19)14-23(35-37)18-6-10-20(30)11-7-18/h3-13,25H,14-16H2,1-2H3,(H,32,40)/t25-/m0/s1.

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

N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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 666.53 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(3S)-5-(4-bromophenyl)-3-(4-fluorophenyl)-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 99661118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).