N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide

C30H29BrN6O3S — CID 4599404

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

N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (PubChem CID 4599404) has the molecular formula C30H29BrN6O3S and a molecular weight of 633.57 g/mol. Its IUPAC name is N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• PubChem CID: 4599404
• Molecular Formula: C30H29BrN6O3S
• Molecular Weight: 633.57 g/mol
• Exact Mass: 632.12
• IUPAC Name: N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide
• SMILES: COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1
• InChI: InChI=1S/C30H29BrN6O3S/c1-36-27(18-32-28(38)16-20-6-4-3-5-7-20)33-34-30(36)41-19-29(39)37-26(22-10-14-24(40-2)15-11-22)17-25(35-37)21-8-12-23(31)13-9-21/h3-15,26H,16-19H2,1-2H3,(H,32,38)
• InChIKey: KEPJBNVKEPWUQZ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide (CID 4599404) is N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2C)cc1.

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

The InChIKey is KEPJBNVKEPWUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN6O3S/c1-36-27(18-32-28(38)16-20-6-4-3-5-7-20)33-34-30(36)41-19-29(39)37-26(22-10-14-24(40-2)15-11-22)17-25(35-37)21-8-12-23(31)13-9-21/h3-15,26H,16-19H2,1-2H3,(H,32,38).

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

N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide has a molecular weight of 633.57 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 4599404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).