2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride

C25H23ClF3N3O2 — CID 21090707

IUPAC2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F3N3O2.ClH/c26-25(27,28)24-16-23(19-6-10-21(11-7-19)32-15-14-29)31(30-24)20-8-12-22(13-9-20)33-17-18-4-2-1-3-5-18;/h1-13,16H,14-15,17,29H2;1H
InChIKeyGSRMUTYTSQTVKO-UHFFFAOYSA-N
MW489.93 g/mol
LogP5.90
Rot. Bonds8

About 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride

2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride (PubChem CID 21090707) has the molecular formula C25H23ClF3N3O2 and a molecular weight of 489.93 g/mol. Its IUPAC name is 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
PubChem CID21090707
Molecular FormulaC25H23ClF3N3O2
Molecular Weight489.93 g/mol
Exact Mass489.14
IUPAC Name2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride
SMILESCl.NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F3N3O2.ClH/c26-25(27,28)24-16-23(19-6-10-21(11-7-19)32-15-14-29)31(30-24)20-8-12-22(13-9-20)33-17-18-4-2-1-3-5-18;/h1-13,16H,14-15,17,29H2;1H
InChIKeyGSRMUTYTSQTVKO-UHFFFAOYSA-N
XLogP5.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.93
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
The IUPAC name of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride (CID 21090707) is 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride.
What is the SMILES notation for 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
The canonical SMILES for 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride is Cl.NCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
The InChIKey is GSRMUTYTSQTVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2.ClH/c26-25(27,28)24-16-23(19-6-10-21(11-7-19)32-15-14-29)31(30-24)20-8-12-22(13-9-20)33-17-18-4-2-1-3-5-18;/h1-13,16H,14-15,17,29H2;1H.
What are the key properties of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride?
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride has a molecular weight of 489.93 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine;hydrochloride is sourced from PubChem (CID 21090707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).