2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol

C20H19F3N2O4 — CID 21090715

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-27-16-8-4-15(5-9-16)25-18(12-19(24-25)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-26/h2-9,12,26H,10-11,13H2,1H3
InChIKeyDHOYKUJZDNCFTF-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.86
Rot. Bonds8

About 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol

2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol (PubChem CID 21090715) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol
PubChem CID21090715
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCO)cc2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-27-16-8-4-15(5-9-16)25-18(12-19(24-25)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-26/h2-9,12,26H,10-11,13H2,1H3
InChIKeyDHOYKUJZDNCFTF-UHFFFAOYSA-N
XLogP3.86
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol (CID 21090715) is 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol is COc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCO)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol?
The InChIKey is DHOYKUJZDNCFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-27-16-8-4-15(5-9-16)25-18(12-19(24-25)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-26/h2-9,12,26H,10-11,13H2,1H3.
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol?
2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol has a molecular weight of 408.38 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanol is sourced from PubChem (CID 21090715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).