2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride

C18H17ClF3N3O3 — CID 159291199

IUPAC2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCO)cc2)cn1.Cl
InChIInChI=1S/C18H16F3N3O3.ClH/c1-26-17-7-4-13(11-22-17)24-15(10-16(23-24)18(19,20)21)12-2-5-14(6-3-12)27-9-8-25;/h2-7,10-11,25H,8-9H2,1H3;1H
InChIKeyUTKMSFLCPSWAEK-UHFFFAOYSA-N
MW415.80 g/mol
LogP3.75
Rot. Bonds6

About 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride

2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride (PubChem CID 159291199) has the molecular formula C18H17ClF3N3O3 and a molecular weight of 415.80 g/mol. Its IUPAC name is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
PubChem CID159291199
Molecular FormulaC18H17ClF3N3O3
Molecular Weight415.80 g/mol
Exact Mass415.09
IUPAC Name2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCO)cc2)cn1.Cl
InChIInChI=1S/C18H16F3N3O3.ClH/c1-26-17-7-4-13(11-22-17)24-15(10-16(23-24)18(19,20)21)12-2-5-14(6-3-12)27-9-8-25;/h2-7,10-11,25H,8-9H2,1H3;1H
InChIKeyUTKMSFLCPSWAEK-UHFFFAOYSA-N
XLogP3.75
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanol
CID 58806821
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
2-[4-[3-(2-hydroxypropan-2-yl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethylcarbamic acid
CID 69333103
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
2-[4-[3-(2,2-difluoroethoxy)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethanamine;dihydrochloride
CID 21090765
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
2-methoxy-5-[1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-5-yl]pyridine
CID 154177113
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 58806843
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
2-[4-[2-(6-methoxy-3-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]phenoxy]ethanol
CID 142920151

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride?
The IUPAC name of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride (CID 159291199) is 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCO)cc2)cn1.Cl.
What is the InChIKey of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride?
The InChIKey is UTKMSFLCPSWAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3.ClH/c1-26-17-7-4-13(11-22-17)24-15(10-16(23-24)18(19,20)21)12-2-5-14(6-3-12)27-9-8-25;/h2-7,10-11,25H,8-9H2,1H3;1H.
What are the key properties of 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride?
2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride has a molecular weight of 415.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(6-methoxy-3-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanol;hydrochloride is sourced from PubChem (CID 159291199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).