4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

C24H19BrFN3O2 — CID 135687922

About 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one

4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 135687922) has the molecular formula C24H19BrFN3O2 and a molecular weight of 480.34 g/mol. Its IUPAC name is 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• PubChem CID: 135687922
• Molecular Formula: C24H19BrFN3O2
• Molecular Weight: 480.34 g/mol
• Exact Mass: 479.06
• IUPAC Name: 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cccc(Br)c2)cc1
• InChI: InChI=1S/C24H19BrFN3O2/c1-15(27-19-5-3-4-17(25)14-19)22-23(16-6-12-21(31-2)13-7-16)28-29(24(22)30)20-10-8-18(26)9-11-20/h3-14,28H,1-2H3/b27-15+
• InChIKey: LQLYVSYEGZPCBJ-JFLMPSFJSA-N
• XLogP: 5.88
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.34
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The IUPAC name of 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one (CID 135687922) is 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one.

What is the SMILES notation for 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The canonical SMILES for 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/c2cccc(Br)c2)cc1.

What is the InChIKey of 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

The InChIKey is LQLYVSYEGZPCBJ-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H19BrFN3O2/c1-15(27-19-5-3-4-17(25)14-19)22-23(16-6-12-21(31-2)13-7-16)28-29(24(22)30)20-10-8-18(26)9-11-20/h3-14,28H,1-2H3/b27-15+.

What are the key properties of 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one?

4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 480.34 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 135687922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).