1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate

C23H23F3N2O4 — CID 164719516

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

1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate (PubChem CID 164719516) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate.

Molecular Properties

• Compound Name: 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
• PubChem CID: 164719516
• Molecular Formula: C23H23F3N2O4
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate
• SMILES: COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(C)OC=O)cc1
• InChI: InChI=1S/C23H23F3N2O4/c1-14(31-12-16-4-7-18(30-3)8-5-16)19-10-17(24)6-9-21(19)28-22(15(2)32-13-29)11-20(27-28)23(25)26/h4-11,13-15,23H,12H2,1-3H3/t14-,15?/m1/s1
• InChIKey: CSIMSLJYSSRYNX-GICMACPYSA-N
• XLogP: 5.47
• TPSA: 62.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate (CID 164719516) is 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate.

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

The canonical SMILES for 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate is COc1ccc(CO[C@H](C)c2cc(F)ccc2-n2nc(C(F)F)cc2C(C)OC=O)cc1.

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

The InChIKey is CSIMSLJYSSRYNX-GICMACPYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-14(31-12-16-4-7-18(30-3)8-5-16)19-10-17(24)6-9-21(19)28-22(15(2)32-13-29)11-20(27-28)23(25)26/h4-11,13-15,23H,12H2,1-3H3/t14-,15?/m1/s1.

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

1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate has a molecular weight of 448.44 g/mol, XLogP of 5.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(difluoromethyl)-1-[4-fluoro-2-[(1R)-1-[(4-methoxyphenyl)methoxy]ethyl]phenyl]pyrazol-5-yl]ethyl formate is sourced from PubChem (CID 164719516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).