4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C24H25BrN4OS — CID 23825043

About 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23825043) has the molecular formula C24H25BrN4OS and a molecular weight of 497.46 g/mol. Its IUPAC name is 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23825043
• Molecular Formula: C24H25BrN4OS
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.09
• IUPAC Name: 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(/N=c2\scc(-c3cccc(Br)c3)n2CC(C)C)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C24H25BrN4OS/c1-16(2)14-28-21(18-9-8-10-19(25)13-18)15-31-24(28)26-22-17(3)27(4)29(23(22)30)20-11-6-5-7-12-20/h5-13,15-16H,14H2,1-4H3/b26-24-
• InChIKey: HAWUXMCBFVRBST-LCUIJRPUSA-N
• XLogP: 5.67
• TPSA: 44.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23825043) is 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

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

The canonical SMILES for 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=c2\scc(-c3cccc(Br)c3)n2CC(C)C)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is HAWUXMCBFVRBST-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H25BrN4OS/c1-16(2)14-28-21(18-9-8-10-19(25)13-18)15-31-24(28)26-22-17(3)27(4)29(23(22)30)20-11-6-5-7-12-20/h5-13,15-16H,14H2,1-4H3/b26-24-.

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

4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 497.46 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-bromophenyl)-3-(2-methylpropyl)-1,3-thiazol-2-ylidene]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23825043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).