ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate

C17H17F5N2O4 — CID 153447745

About ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate

ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate (PubChem CID 153447745) has the molecular formula C17H17F5N2O4 and a molecular weight of 410.34 g/mol. Its IUPAC name is ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate
• PubChem CID: 153447745
• Molecular Formula: C17H17F5N2O4
• Molecular Weight: 410.34 g/mol
• Exact Mass: 410.12
• IUPAC Name: ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate
• SMILES: [2H]C([2H])(Oc1ccccc1C(F)(F)[C@H](O)C(=O)OCC)c1ccnn1CC(F)(F)F
• InChI: InChI=1S/C17H17F5N2O4/c1-2-27-15(26)14(25)17(21,22)12-5-3-4-6-13(12)28-9-11-7-8-23-24(11)10-16(18,19)20/h3-8,14,25H,2,9-10H2,1H3/t14-/m1/s1/i9D2
• InChIKey: HDENTBTUAAEHIT-NVZZIDSZSA-N
• XLogP: 3.04
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.34
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate?

The IUPAC name of ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate (CID 153447745) is ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate?

The canonical SMILES for ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate is [2H]C([2H])(Oc1ccccc1C(F)(F)[C@H](O)C(=O)OCC)c1ccnn1CC(F)(F)F.

What is the InChIKey of ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate?

The InChIKey is HDENTBTUAAEHIT-NVZZIDSZSA-N. The full InChI is InChI=1S/C17H17F5N2O4/c1-2-27-15(26)14(25)17(21,22)12-5-3-4-6-13(12)28-9-11-7-8-23-24(11)10-16(18,19)20/h3-8,14,25H,2,9-10H2,1H3/t14-/m1/s1/i9D2.

What are the key properties of ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate?

ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate has a molecular weight of 410.34 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[2-[dideuterio-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]-3,3-difluoro-2-hydroxypropanoate is sourced from PubChem (CID 153447745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).