(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

C21H22F3N3O — CID 25277206

IUPAC(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCOc1ccc(-n2ncc([C@H](C)NCc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H22F3N3O/c1-14(25-12-16-6-4-5-7-20(16)21(22,23)24)19-13-26-27(15(19)2)17-8-10-18(28-3)11-9-17/h4-11,13-14,25H,12H2,1-3H3/t14-/m0/s1
InChIKeyOMWIDJDARSQZKW-AWEZNQCLSA-N
MW389.42 g/mol
LogP5.06
Rot. Bonds6

About (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine

(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 25277206) has the molecular formula C21H22F3N3O and a molecular weight of 389.42 g/mol. Its IUPAC name is (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID25277206
Molecular FormulaC21H22F3N3O
Molecular Weight389.42 g/mol
Exact Mass389.17
IUPAC Name(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESCOc1ccc(-n2ncc([C@H](C)NCc3ccccc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C21H22F3N3O/c1-14(25-12-16-6-4-5-7-20(16)21(22,23)24)19-13-26-27(15(19)2)17-8-10-18(28-3)11-9-17/h4-11,13-14,25H,12H2,1-3H3/t14-/m0/s1
InChIKeyOMWIDJDARSQZKW-AWEZNQCLSA-N
XLogP5.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,5-dimethylpyrazol-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43435895
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
(1R)-N-(1H-indol-2-ylmethyl)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 31134134
5-[[[(1R)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-N,N-dimethyl-1,3-thiazol-2-amine
CID 42119173
(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42525871
(1R)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42525869
(1S)-N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethanamine
CID 25456774
2-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 75444197
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 94962214
(1S)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-pyrimidin-2-yloxyphenyl)methyl]ethanamine
CID 42460983

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine (CID 25277206) is (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is COc1ccc(-n2ncc([C@H](C)NCc3ccccc3C(F)(F)F)c2C)cc1.
What is the InChIKey of (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is OMWIDJDARSQZKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F3N3O/c1-14(25-12-16-6-4-5-7-20(16)21(22,23)24)19-13-26-27(15(19)2)17-8-10-18(28-3)11-9-17/h4-11,13-14,25H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine?
(1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 389.42 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 25277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).