1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

C20H21F6N4O2S+ — CID 174241390

About 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 174241390) has the molecular formula C20H21F6N4O2S+ and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
• PubChem CID: 174241390
• Molecular Formula: C20H21F6N4O2S+
• Molecular Weight: 495.47 g/mol
• Exact Mass: 495.13
• IUPAC Name: 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide
• SMILES: CSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3F)nn2CC2(C)CC(F)(F)C2)cc[n+]1O
• InChI: InChI=1S/C20H20F6N4O2S/c1-18(7-19(22,23)8-18)9-29-16(14(20(24,25)26)15(28-29)11-6-12(11)21)17(31)27-10-3-4-30(32)13(5-10)33-2/h3-5,11-12,32H,6-9H2,1-2H3/p+1
• InChIKey: LRZZQZAJABSGNS-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.47
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The IUPAC name of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide (CID 174241390) is 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The canonical SMILES for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is CSc1cc(NC(=O)c2c(C(F)(F)F)c(C3CC3F)nn2CC2(C)CC(F)(F)C2)cc[n+]1O.

What is the InChIKey of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

The InChIKey is LRZZQZAJABSGNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20F6N4O2S/c1-18(7-19(22,23)8-18)9-29-16(14(20(24,25)26)15(28-29)11-6-12(11)21)17(31)27-10-3-4-30(32)13(5-10)33-2/h3-5,11-12,32H,6-9H2,1-2H3/p+1.

What are the key properties of 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide?

1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluorocyclopropyl)-N-(1-hydroxy-2-methylsulfanylpyridin-1-ium-4-yl)-4-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 174241390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).