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

C20H21ClF3N3O3 — CID 21090716

IUPAC2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCN)cc2)cc1.Cl
InChIInChI=1S/C20H20F3N3O3.ClH/c1-27-16-8-4-15(5-9-16)26-18(12-19(25-26)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-24;/h2-9,12H,10-11,13,24H2,1H3;1H
InChIKeyWPGCROLKUJFQNG-UHFFFAOYSA-N
MW443.85 g/mol
LogP4.25
Rot. Bonds8

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

2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride (PubChem CID 21090716) has the molecular formula C20H21ClF3N3O3 and a molecular weight of 443.85 g/mol. Its IUPAC name is 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
PubChem CID21090716
Molecular FormulaC20H21ClF3N3O3
Molecular Weight443.85 g/mol
Exact Mass443.12
IUPAC Name2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCN)cc2)cc1.Cl
InChIInChI=1S/C20H20F3N3O3.ClH/c1-27-16-8-4-15(5-9-16)26-18(12-19(25-26)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-24;/h2-9,12H,10-11,13,24H2,1H3;1H
InChIKeyWPGCROLKUJFQNG-UHFFFAOYSA-N
XLogP4.25
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.85
LogP ≤ 54.25
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]ethanamine;hydrochloride?
The IUPAC name of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride (CID 21090716) is 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride is COc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCN)cc2)cc1.Cl.
What is the InChIKey of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
The InChIKey is WPGCROLKUJFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3.ClH/c1-27-16-8-4-15(5-9-16)26-18(12-19(25-26)29-13-20(21,22)23)14-2-6-17(7-3-14)28-11-10-24;/h2-9,12H,10-11,13,24H2,1H3;1H.
What are the key properties of 2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride has a molecular weight of 443.85 g/mol, XLogP of 4.25, 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]ethanamine;hydrochloride is sourced from PubChem (CID 21090716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).