5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide

C26H23ClF3N7O3 — CID 58047950

About 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide

5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide (PubChem CID 58047950) has the molecular formula C26H23ClF3N7O3 and a molecular weight of 573.96 g/mol. Its IUPAC name is 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide.

Molecular Properties

• Compound Name: 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide
• PubChem CID: 58047950
• Molecular Formula: C26H23ClF3N7O3
• Molecular Weight: 573.96 g/mol
• Exact Mass: 573.15
• IUPAC Name: 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide
• SMILES: CCNC(=O)c1cc(C(C)=O)cc(C)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl
• InChI: InChI=1S/C26H23ClF3N7O3/c1-4-31-24(40)19-10-16(15(3)38)9-14(2)18(19)12-23(39)22-11-17(13-36-34-25(32-35-36)26(28,29)30)33-37(22)21-8-6-5-7-20(21)27/h5-11H,4,12-13H2,1-3H3,(H,31,40)
• InChIKey: AUGRFQQANAMDMO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.96
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide?

The IUPAC name of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide (CID 58047950) is 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide.

What is the SMILES notation for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide?

The canonical SMILES for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide is CCNC(=O)c1cc(C(C)=O)cc(C)c1CC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ccccc1Cl.

What is the InChIKey of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide?

The InChIKey is AUGRFQQANAMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N7O3/c1-4-31-24(40)19-10-16(15(3)38)9-14(2)18(19)12-23(39)22-11-17(13-36-34-25(32-35-36)26(28,29)30)33-37(22)21-8-6-5-7-20(21)27/h5-11H,4,12-13H2,1-3H3,(H,31,40).

What are the key properties of 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide?

5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide has a molecular weight of 573.96 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-2-[2-[1-(2-chlorophenyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-ethyl-3-methylbenzamide is sourced from PubChem (CID 58047950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).