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]benzamide

C29H27BrN6O2S — CID 92906504

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]benzamide

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]benzamide (PubChem CID 92906504) has the molecular formula C29H27BrN6O2S and a molecular weight of 603.55 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]benzamide.

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]benzamide
• PubChem CID: 92906504
• Molecular Formula: C29H27BrN6O2S
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.11
• 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]benzamide
• SMILES: Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)n2C)cc1
• InChI: InChI=1S/C29H27BrN6O2S/c1-19-8-10-21(11-9-19)25-16-24(20-12-14-23(30)15-13-20)34-36(25)27(37)18-39-29-33-32-26(35(29)2)17-31-28(38)22-6-4-3-5-7-22/h3-15,25H,16-18H2,1-2H3,(H,31,38)/t25-/m1/s1
• InChIKey: PFKABSWREWIOIN-RUZDIDTESA-N
• XLogP: 5.29
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]benzamide?

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]benzamide (CID 92906504) 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]benzamide.

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]benzamide?

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]benzamide is Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccccc3)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]benzamide?

The InChIKey is PFKABSWREWIOIN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H27BrN6O2S/c1-19-8-10-21(11-9-19)25-16-24(20-12-14-23(30)15-13-20)34-36(25)27(37)18-39-29-33-32-26(35(29)2)17-31-28(38)22-6-4-3-5-7-22/h3-15,25H,16-18H2,1-2H3,(H,31,38)/t25-/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]benzamide?

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]benzamide has a molecular weight of 603.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]benzamide is sourced from PubChem (CID 92906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).