5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

C27H24F3N7O2 — CID 140722566

About 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (PubChem CID 140722566) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• PubChem CID: 140722566
• Molecular Formula: C27H24F3N7O2
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.19
• IUPAC Name: 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
• SMILES: [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H]2CCN(C)C2)cc1
• InChI: InChI=1S/C27H24F3N7O2/c1-17-24(23-11-13-32-37(23)21-9-7-19(31-2)8-10-21)36(25(38)33-20-12-14-34(3)16-20)26(39)35(17)22-6-4-5-18(15-22)27(28,29)30/h4-11,13,15,20H,12,14,16H2,1,3H3,(H,33,38)/t20-/m1/s1
• InChIKey: SYFUSDIMMCRXAG-HXUWFJFHSA-N
• XLogP: 4.63
• TPSA: 81.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
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-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The IUPAC name of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide (CID 140722566) is 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide.

What is the SMILES notation for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The canonical SMILES for 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is [C-]#[N+]c1ccc(-n2nccc2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n2C(=O)N[C@@H]2CCN(C)C2)cc1.

What is the InChIKey of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

The InChIKey is SYFUSDIMMCRXAG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-17-24(23-11-13-32-37(23)21-9-7-19(31-2)8-10-21)36(25(38)33-20-12-14-34(3)16-20)26(39)35(17)22-6-4-5-18(15-22)27(28,29)30/h4-11,13,15,20H,12,14,16H2,1,3H3,(H,33,38)/t20-/m1/s1.

What are the key properties of 5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide?

5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide has a molecular weight of 535.53 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 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-N-[(3R)-1-methylpyrrolidin-3-yl]-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide is sourced from PubChem (CID 140722566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).