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

C23H23ClFN5O5S — CID 167387805

IUPAC[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn[nH]n2)cc1
InChIInChI=1S/C23H23ClFN5O5S/c1-14(34-13-15-4-7-17(33-2)8-5-15)18-10-16(25)6-9-20(18)30-21(11-22(24)28-30)23(35-36(3,31)32)19-12-26-29-27-19/h4-12,14,23H,13H2,1-3H3,(H,26,27,29)/t14-,23?/m1/s1
InChIKeyNOLQULXPUIOHRJ-PDNQZYNLSA-N
MW535.99 g/mol
LogP4.13
Rot. Bonds10

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

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate (PubChem CID 167387805) has the molecular formula C23H23ClFN5O5S and a molecular weight of 535.99 g/mol. Its IUPAC name is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate.

Molecular Properties

Compound Name[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate
PubChem CID167387805
Molecular FormulaC23H23ClFN5O5S
Molecular Weight535.99 g/mol
Exact Mass535.11
IUPAC Name[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn[nH]n2)cc1
InChIInChI=1S/C23H23ClFN5O5S/c1-14(34-13-15-4-7-17(33-2)8-5-15)18-10-16(25)6-9-20(18)30-21(11-22(24)28-30)23(35-36(3,31)32)19-12-26-29-27-19/h4-12,14,23H,13H2,1-3H3,(H,26,27,29)/t14-,23?/m1/s1
InChIKeyNOLQULXPUIOHRJ-PDNQZYNLSA-N
XLogP4.13
TPSA121.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.99
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-(2H-triazol-4-yl)methyl] methanesulfonate?
The IUPAC name of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate (CID 167387805) is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-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]-(2H-triazol-4-yl)methyl] methanesulfonate?
The canonical SMILES for [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn[nH]n2)cc1.
What is the InChIKey of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate?
The InChIKey is NOLQULXPUIOHRJ-PDNQZYNLSA-N. The full InChI is InChI=1S/C23H23ClFN5O5S/c1-14(34-13-15-4-7-17(33-2)8-5-15)18-10-16(25)6-9-20(18)30-21(11-22(24)28-30)23(35-36(3,31)32)19-12-26-29-27-19/h4-12,14,23H,13H2,1-3H3,(H,26,27,29)/t14-,23?/m1/s1.
What are the key properties of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate?
[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate has a molecular weight of 535.99 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]-(2H-triazol-4-yl)methyl] methanesulfonate is sourced from PubChem (CID 167387805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).