[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate

C24H25ClFN5O5S — CID 164718750

About [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate (PubChem CID 164718750) has the molecular formula C24H25ClFN5O5S and a molecular weight of 550.01 g/mol. Its IUPAC name is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate.

Molecular Properties

• Compound Name: [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate
• PubChem CID: 164718750
• Molecular Formula: C24H25ClFN5O5S
• Molecular Weight: 550.01 g/mol
• Exact Mass: 549.12
• IUPAC Name: [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(C)nn2)cc1
• InChI: InChI=1S/C24H25ClFN5O5S/c1-15(35-14-16-5-8-18(34-3)9-6-16)19-11-17(26)7-10-21(19)31-22(12-23(25)28-31)24(36-37(4,32)33)20-13-30(2)29-27-20/h5-13,15,24H,14H2,1-4H3/t15-,24?/m1/s1
• InChIKey: OYGQSVGIGYYZHD-GZAIGYLVSA-N
• XLogP: 4.15
• TPSA: 110.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.01
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate (CID 164718750) is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate.

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

The canonical SMILES for [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(C)nn2)cc1.

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

The InChIKey is OYGQSVGIGYYZHD-GZAIGYLVSA-N. The full InChI is InChI=1S/C24H25ClFN5O5S/c1-15(35-14-16-5-8-18(34-3)9-6-16)19-11-17(26)7-10-21(19)31-22(12-23(25)28-31)24(36-37(4,32)33)20-13-30(2)29-27-20/h5-13,15,24H,14H2,1-4H3/t15-,24?/m1/s1.

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

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate has a molecular weight of 550.01 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate is sourced from PubChem (CID 164718750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).