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

C27H26F3N5O5S — CID 164718942

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

[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate (PubChem CID 164718942) has the molecular formula C27H26F3N5O5S and a molecular weight of 589.60 g/mol. Its IUPAC name is [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate.

Molecular Properties

• Compound Name: [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate
• PubChem CID: 164718942
• Molecular Formula: C27H26F3N5O5S
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.16
• IUPAC Name: [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1
• InChI: InChI=1S/C27H26F3N5O5S/c1-16(39-15-17-5-8-20(38-3)9-6-17)21-11-18(28)7-10-23(21)35-25(13-22(33-35)27(29)30)26(40-41(4,36)37)24-12-19(14-31)32-34(24)2/h5-13,16,26-27H,15H2,1-4H3/t16-,26?/m1/s1
• InChIKey: LQAHEDXBBAWWKQ-DIERRCTGSA-N
• XLogP: 4.91
• TPSA: 121.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	4.91
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-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate?

The IUPAC name of [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate (CID 164718942) is [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate.

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

The canonical SMILES for [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(OS(C)(=O)=O)c2cc(C#N)nn2C)cc1.

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

The InChIKey is LQAHEDXBBAWWKQ-DIERRCTGSA-N. The full InChI is InChI=1S/C27H26F3N5O5S/c1-16(39-15-17-5-8-20(38-3)9-6-17)21-11-18(28)7-10-23(21)35-25(13-22(33-35)27(29)30)26(40-41(4,36)37)24-12-19(14-31)32-34(24)2/h5-13,16,26-27H,15H2,1-4H3/t16-,26?/m1/s1.

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

[(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate has a molecular weight of 589.60 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3-cyano-1-methylpyrazol-5-yl)-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl] methanesulfonate is sourced from PubChem (CID 164718942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).