4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide

C22H22Br2N4OS — CID 45125433

About 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide

4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide (PubChem CID 45125433) has the molecular formula C22H22Br2N4OS and a molecular weight of 550.32 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide.

Molecular Properties

• Compound Name: 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
• PubChem CID: 45125433
• Molecular Formula: C22H22Br2N4OS
• Molecular Weight: 550.32 g/mol
• Exact Mass: 547.99
• IUPAC Name: 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide
• SMILES: CC[n+]1c(-c2ccc(Br)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-]
• InChI: InChI=1S/C22H21BrN4OS.BrH/c1-4-26-19(16-10-12-17(23)13-11-16)14-29-22(26)24-20-15(2)25(3)27(21(20)28)18-8-6-5-7-9-18;/h5-14H,4H2,1-3H3;1H
• InChIKey: GNHYVPOGRBCOOO-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 42.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.32
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The IUPAC name of 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide (CID 45125433) is 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide.

What is the SMILES notation for 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The canonical SMILES for 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide is CC[n+]1c(-c2ccc(Br)cc2)csc1Nc1c(C)n(C)n(-c2ccccc2)c1=O.[Br-].

What is the InChIKey of 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

The InChIKey is GNHYVPOGRBCOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4OS.BrH/c1-4-26-19(16-10-12-17(23)13-11-16)14-29-22(26)24-20-15(2)25(3)27(21(20)28)18-8-6-5-7-9-18;/h5-14H,4H2,1-3H3;1H.

What are the key properties of 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide?

4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide has a molecular weight of 550.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-3-ium-2-yl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one bromide is sourced from PubChem (CID 45125433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).