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

C25H22F3N3O2 — CID 21090708

IUPAC2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
SMILESNCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F3N3O2/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
InChIKeyMLRBNNDSMUZDLI-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.47
Rot. Bonds8

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

2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine (PubChem CID 21090708) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
PubChem CID21090708
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine
SMILESNCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F3N3O2/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
InChIKeyMLRBNNDSMUZDLI-UHFFFAOYSA-N
XLogP5.47
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-5-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazole
CID 59632580
2-[4-[1-(4-hydroxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091035
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 21090692
[4-[1-(4-aminosulfanylperoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methanol
CID 23394607
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
S-[4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]thiohydroxylamine
CID 145117691
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 58806843
2-[4-[3-chloro-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethanamine
CID 21090779
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine?
The IUPAC name of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine (CID 21090708) is 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine.
What is the SMILES notation for 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine?
The canonical SMILES for 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine is 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?
The InChIKey is MLRBNNDSMUZDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/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.
What are the key properties of 2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine?
2-[4-[1-(4-phenylmethoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethanamine has a molecular weight of 453.46 g/mol, XLogP of 5.47, 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 is sourced from PubChem (CID 21090708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).