2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one

C27H26FN3O2S — CID 135687873

About 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135687873) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
• PubChem CID: 135687873
• Molecular Formula: C27H26FN3O2S
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.17
• IUPAC Name: 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one
• SMILES: COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/CCSc2ccc(C)cc2)cc1
• InChI: InChI=1S/C27H26FN3O2S/c1-18-4-14-24(15-5-18)34-17-16-29-19(2)25-26(20-6-12-23(33-3)13-7-20)30-31(27(25)32)22-10-8-21(28)9-11-22/h4-15,30H,16-17H2,1-3H3/b29-19+
• InChIKey: CGLACIBUIVCABN-VUTHCHCSSA-N
• XLogP: 5.89
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one (CID 135687873) is 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(-c3ccc(F)cc3)c(=O)c2/C(C)=N/CCSc2ccc(C)cc2)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one?

The InChIKey is CGLACIBUIVCABN-VUTHCHCSSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-18-4-14-24(15-5-18)34-17-16-29-19(2)25-26(20-6-12-23(33-3)13-7-20)30-31(27(25)32)22-10-8-21(28)9-11-22/h4-15,30H,16-17H2,1-3H3/b29-19+.

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

2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 475.59 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-[C-methyl-N-[2-(4-methylphenyl)sulfanylethyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135687873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).