1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H24BrN5O3S — CID 3592750

About 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 3592750) has the molecular formula C23H24BrN5O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• PubChem CID: 3592750
• Molecular Formula: C23H24BrN5O3S
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.08
• IUPAC Name: 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
• SMILES: CCn1c(SCC(=O)N2CCCN2C(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1
• InChI: InChI=1S/C23H24BrN5O3S/c1-3-27-21(16-7-11-19(32-2)12-8-16)25-26-23(27)33-15-20(30)28-13-4-14-29(28)22(31)17-5-9-18(24)10-6-17/h5-12H,3-4,13-15H2,1-2H3
• InChIKey: MFUOXJCYYIJEHP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The IUPAC name of 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 3592750) is 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CCn1c(SCC(=O)N2CCCN2C(=O)c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1.

What is the InChIKey of 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

The InChIKey is MFUOXJCYYIJEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN5O3S/c1-3-27-21(16-7-11-19(32-2)12-8-16)25-26-23(27)33-15-20(30)28-13-4-14-29(28)22(31)17-5-9-18(24)10-6-17/h5-12H,3-4,13-15H2,1-2H3.

What are the key properties of 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?

1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 530.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromobenzoyl)pyrazolidin-1-yl]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 3592750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).