5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one

C24H20F3N5O3S — CID 140722632

About 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one (PubChem CID 140722632) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one.

Molecular Properties

• Compound Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one
• PubChem CID: 140722632
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2S(=O)(=O)CCC)cc1
• InChI: InChI=1S/C24H20F3N5O3S/c1-4-14-36(34,35)32-22(21-12-13-29-31(21)19-10-8-18(28-3)9-11-19)16(2)30(23(32)33)20-7-5-6-17(15-20)24(25,26)27/h5-13,15H,4,14H2,1-2H3
• InChIKey: QKBGICZIALLVJP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 83.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one (CID 140722632) is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one.

What is the SMILES notation for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The canonical SMILES for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2S(=O)(=O)CCC)cc1.

What is the InChIKey of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one?

The InChIKey is QKBGICZIALLVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-4-14-36(34,35)32-22(21-12-13-29-31(21)19-10-8-18(28-3)9-11-19)16(2)30(23(32)33)20-7-5-6-17(15-20)24(25,26)27/h5-13,15H,4,14H2,1-2H3.

What are the key properties of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one?

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one has a molecular weight of 515.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one is sourced from PubChem (CID 140722632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).