2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone

C21H22FN4O2S+ — CID 153049317

About 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone (PubChem CID 153049317) has the molecular formula C21H22FN4O2S+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone
• PubChem CID: 153049317
• Molecular Formula: C21H22FN4O2S+
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone
• SMILES: COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC2=C(C1)SC(C)=[N+]=C2
• InChI: InChI=1S/C21H22FN4O2S/c1-13-6-15(4-5-18(13)22)19-7-17(12-28-3)26(24-19)11-21(27)25-9-16-8-23-14(2)29-20(16)10-25/h4-8H,9-12H2,1-3H3/q+1
• InChIKey: OJUHLGOVWYVGOR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 61.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone?

The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone (CID 153049317) is 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone.

What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone?

The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone is COCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CC2=C(C1)SC(C)=[N+]=C2.

What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone?

The InChIKey is OJUHLGOVWYVGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O2S/c1-13-6-15(4-5-18(13)22)19-7-17(12-28-3)26(24-19)11-21(27)25-9-16-8-23-14(2)29-20(16)10-25/h4-8H,9-12H2,1-3H3/q+1.

What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone?

2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone has a molecular weight of 413.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-(3-methyl-2-thia-8-aza-4-azoniabicyclo[4.3.0]nona-1(6),3,4-trien-8-yl)ethanone is sourced from PubChem (CID 153049317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).