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

C53H56Cl2F2N10O7S — CID 164984166

IUPAC[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(CC3CC3)nn2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cn(CC3CC3)nn2)cc1
InChIInChI=1S/C27H29ClFN5O5S.C26H27ClFN5O2/c1-17(38-16-19-6-9-21(37-2)10-7-19)22-12-20(29)8-11-24(22)34-25(13-26(28)31-34)27(39-40(3,35)36)23-15-33(32-30-23)14-18-4-5-18;1-17(35-16-19-5-8-23(34-2)9-6-19)24-11-20(28)7-10-25(24)33-22(13-26(27)30-33)12-21-15-32(31-29-21)14-18-3-4-18/h6-13,15,17-18,27H,4-5,14,16H2,1-3H3;5-11,13,15,17-18H,3-4,12,14,16H2,1-2H3/t17-,27?;17-/m11/s1
InChIKeyFXKIXPVDMBARHO-NAYQEKBLSA-N
MW1086.06 g/mol
LogP10.56
Rot. Bonds22

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

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole (PubChem CID 164984166) has the molecular formula C53H56Cl2F2N10O7S and a molecular weight of 1086.06 g/mol. Its IUPAC name is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole.

Molecular Properties

Compound Name[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
PubChem CID164984166
Molecular FormulaC53H56Cl2F2N10O7S
Molecular Weight1086.06 g/mol
Exact Mass1084.34
IUPAC Name[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
SMILESCOc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(CC3CC3)nn2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cn(CC3CC3)nn2)cc1
InChIInChI=1S/C27H29ClFN5O5S.C26H27ClFN5O2/c1-17(38-16-19-6-9-21(37-2)10-7-19)22-12-20(29)8-11-24(22)34-25(13-26(28)31-34)27(39-40(3,35)36)23-15-33(32-30-23)14-18-4-5-18;1-17(35-16-19-5-8-23(34-2)9-6-19)24-11-20(28)7-10-25(24)33-22(13-26(27)30-33)12-21-15-32(31-29-21)14-18-3-4-18/h6-13,15,17-18,27H,4-5,14,16H2,1-3H3;5-11,13,15,17-18H,3-4,12,14,16H2,1-2H3/t17-,27?;17-/m11/s1
InChIKeyFXKIXPVDMBARHO-NAYQEKBLSA-N
XLogP10.56
TPSA177.35 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.06
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole with MolForge

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Related Compounds

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(1-methyltriazol-4-yl)methyl] methanesulfonate
CID 164718750
4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
CID 164718871
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 164718973
[(1-ethyltriazol-4-yl)-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
CID 164719166
[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate
CID 164719196
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
[1-(cyclopropylmethyl)triazol-4-yl]-[1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methanol;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)triazol-4-yl]-hydroxymethyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-fluorophenyl]ethanol
CID 165047807
[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-(2H-triazol-4-yl)methyl] methanesulfonate
CID 167387805
[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methanol
CID 167387815
[(1-Ethyltriazol-4-yl)-[1-[4-fluoro-2-[1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]methyl] methanesulfonate
CID 169785547
4-[[3-Chloro-1-[4-fluoro-2-[(4-methoxyphenyl)methoxymethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
CID 169898698
4-[[3-Chloro-1-[4-fluoro-2-[1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole
CID 175413253

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-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The IUPAC name of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole (CID 164984166) is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole.
What is the SMILES notation for [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The canonical SMILES for [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(CC3CC3)nn2)cc1.COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2Cc2cn(CC3CC3)nn2)cc1.
What is the InChIKey of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
The InChIKey is FXKIXPVDMBARHO-NAYQEKBLSA-N. The full InChI is InChI=1S/C27H29ClFN5O5S.C26H27ClFN5O2/c1-17(38-16-19-6-9-21(37-2)10-7-19)22-12-20(29)8-11-24(22)34-25(13-26(28)31-34)27(39-40(3,35)36)23-15-33(32-30-23)14-18-4-5-18;1-17(35-16-19-5-8-23(34-2)9-6-19)24-11-20(28)7-10-25(24)33-22(13-26(27)30-33)12-21-15-32(31-29-21)14-18-3-4-18/h6-13,15,17-18,27H,4-5,14,16H2,1-3H3;5-11,13,15,17-18H,3-4,12,14,16H2,1-2H3/t17-,27?;17-/m11/s1.
What are the key properties of [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole?
[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole has a molecular weight of 1086.06 g/mol, XLogP of 10.56, 22 rotatable bonds, 0 hydrogen bond donors, and 17 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-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate;4-[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]methyl]-1-(cyclopropylmethyl)triazole is sourced from PubChem (CID 164984166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).