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

C27H29ClFN5O5S — CID 164719196

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

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate (PubChem CID 164719196) has the molecular formula C27H29ClFN5O5S and a molecular weight of 590.08 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.

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
• PubChem CID: 164719196
• Molecular Formula: C27H29ClFN5O5S
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.16
• 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
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(CC3CC3)nn2)cc1
• InChI: InChI=1S/C27H29ClFN5O5S/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/h6-13,15,17-18,27H,4-5,14,16H2,1-3H3/t17-,27?/m1/s1
• InChIKey: XIPNXDFSINIUOE-MOJDWNGGSA-N
• XLogP: 5.02
• TPSA: 110.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	5.02
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-(cyclopropylmethyl)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]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate (CID 164719196) is [[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)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]-[1-(cyclopropylmethyl)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]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(Cl)cc2C(OS(C)(=O)=O)c2cn(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?

The InChIKey is XIPNXDFSINIUOE-MOJDWNGGSA-N. The full InChI is InChI=1S/C27H29ClFN5O5S/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/h6-13,15,17-18,27H,4-5,14,16H2,1-3H3/t17-,27?/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-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate?

[[3-chloro-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]-[1-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate has a molecular weight of 590.08 g/mol, XLogP of 5.02, 12 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-(cyclopropylmethyl)triazol-4-yl]methyl] methanesulfonate is sourced from PubChem (CID 164719196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).