1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate

C51H52F8N10O7S — CID 165029217

About 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate

1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (PubChem CID 165029217) has the molecular formula C51H52F8N10O7S and a molecular weight of 1101.09 g/mol. Its IUPAC name is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.

Molecular Properties

• Compound Name: 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
• PubChem CID: 165029217
• Molecular Formula: C51H52F8N10O7S
• Molecular Weight: 1101.09 g/mol
• Exact Mass: 1100.36
• IUPAC Name: 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
• SMILES: CCn1cc(C(OS(C)(=O)=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1
• InChI: InChI=1S/C26H27F4N5O5S.C25H25F4N5O2/c1-5-34-14-21(31-33-34)25(40-41(4,36)37)23-13-24(26(28,29)30)32-35(23)22-11-8-18(27)12-20(22)16(2)39-15-17-6-9-19(38-3)10-7-17;1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17/h6-14,16,25H,5,15H2,1-4H3;5-11,13-14,16H,4,12,15H2,1-3H3/t16-,25?;16-/m11/s1
• InChIKey: MJKUXFGGFVAUOA-FLBUYLDQSA-N
• XLogP: 10.51
• TPSA: 177.35 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.09
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The IUPAC name of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate (CID 165029217) is 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate.

What is the SMILES notation for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The canonical SMILES for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is CCn1cc(C(OS(C)(=O)=O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.CCn1cc(Cc2cc(C(F)(F)F)nn2-c2ccc(F)cc2[C@@H](C)OCc2ccc(OC)cc2)nn1.

What is the InChIKey of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

The InChIKey is MJKUXFGGFVAUOA-FLBUYLDQSA-N. The full InChI is InChI=1S/C26H27F4N5O5S.C25H25F4N5O2/c1-5-34-14-21(31-33-34)25(40-41(4,36)37)23-13-24(26(28,29)30)32-35(23)22-11-8-18(27)12-20(22)16(2)39-15-17-6-9-19(38-3)10-7-17;1-4-33-14-19(30-32-33)12-20-13-24(25(27,28)29)31-34(20)23-10-7-18(26)11-22(23)16(2)36-15-17-5-8-21(35-3)9-6-17/h6-14,16,25H,5,15H2,1-4H3;5-11,13-14,16H,4,12,15H2,1-3H3/t16-,25?;16-/m11/s1.

What are the key properties of 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate?

1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate has a molecular weight of 1101.09 g/mol, XLogP of 10.51, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl]triazole;[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate is sourced from PubChem (CID 165029217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).