3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

C21H23F5N4O2S — CID 171800604

About 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 171800604) has the molecular formula C21H23F5N4O2S and a molecular weight of 490.50 g/mol. Its IUPAC name is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 171800604
• Molecular Formula: C21H23F5N4O2S
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.15
• IUPAC Name: 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: [H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2(C)CC(F)(F)C2)c1
• InChI: InChI=1S/C21H23F5N4O2S/c1-19(9-20(22,23)10-19)11-30-17(15(21(24,25)26)16(29-30)12-6-7-12)18(31)28-13-4-3-5-14(8-13)33(2,27)32/h3-5,8,12,27H,6-7,9-11H2,1-2H3,(H,28,31)
• InChIKey: DHJSYSANOBQYBK-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 87.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 171800604) is 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(C(F)(F)F)c(C3CC3)nn2CC2(C)CC(F)(F)C2)c1.

What is the InChIKey of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is DHJSYSANOBQYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F5N4O2S/c1-19(9-20(22,23)10-19)11-30-17(15(21(24,25)26)16(29-30)12-6-7-12)18(31)28-13-4-3-5-14(8-13)33(2,27)32/h3-5,8,12,27H,6-7,9-11H2,1-2H3,(H,28,31).

What are the key properties of 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide?

3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 490.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-N-[3-(methylsulfonimidoyl)phenyl]-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 171800604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).