N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine

C20H20F3N3S — CID 143533874

IUPACN-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine
SMILESC=C(c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)N(CC)Cc1ccccc1
InChIInChI=1S/C20H20F3N3S/c1-4-26(13-15-8-6-5-7-9-15)14(2)17-10-11-18(27-17)16-12-19(20(21,22)23)25(3)24-16/h5-12H,2,4,13H2,1,3H3
InChIKeyOEIGYTHEYBDBTD-UHFFFAOYSA-N
MW391.46 g/mol
LogP5.66
Rot. Bonds6

About N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine

N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine (PubChem CID 143533874) has the molecular formula C20H20F3N3S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine
PubChem CID143533874
Molecular FormulaC20H20F3N3S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC NameN-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine
SMILESC=C(c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)N(CC)Cc1ccccc1
InChIInChI=1S/C20H20F3N3S/c1-4-26(13-15-8-6-5-7-9-15)14(2)17-10-11-18(27-17)16-12-19(20(21,22)23)25(3)24-16/h5-12H,2,4,13H2,1,3H3
InChIKeyOEIGYTHEYBDBTD-UHFFFAOYSA-N
XLogP5.66
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
2-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-4-(4-fluorophenyl)-1,3-thiazole
CID 2327977
5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622
3-(2-Fluorophenyl)-5-methyl-2-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168280086
1-(4-Methylphenyl)-5-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 2812745
2-[[5-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-thienyl]methylene]propanedinitrile
CID 2821035
N-(4-chlorophenyl)-1-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]methanimine
CID 2821134
1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-2-thienyl)azepane
CID 46366473
N-methyl-1-(3-pyrazol-1-ylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 50966220
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine
CID 70783086
4-[5-Thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
CID 71727429

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine?
The IUPAC name of N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine (CID 143533874) is N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine.
What is the SMILES notation for N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine?
The canonical SMILES for N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine is C=C(c1ccc(-c2cc(C(F)(F)F)n(C)n2)s1)N(CC)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine?
The InChIKey is OEIGYTHEYBDBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3S/c1-4-26(13-15-8-6-5-7-9-15)14(2)17-10-11-18(27-17)16-12-19(20(21,22)23)25(3)24-16/h5-12H,2,4,13H2,1,3H3.
What are the key properties of N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine?
N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine has a molecular weight of 391.46 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]ethenamine is sourced from PubChem (CID 143533874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).