(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine

C17H24FN3S — CID 97321723

IUPAC(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
SMILESCSc1ccc([C@@H](C)NCCc2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C17H24FN3S/c1-11(14-6-7-17(22-5)16(18)10-14)19-9-8-15-12(2)20-21(4)13(15)3/h6-7,10-11,19H,8-9H2,1-5H3/t11-/m1/s1
InChIKeyGMWWSLSUSNXSRH-LLVKDONJSA-N
MW321.47 g/mol
LogP3.79
Rot. Bonds6

About (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine

(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 97321723) has the molecular formula C17H24FN3S and a molecular weight of 321.47 g/mol. Its IUPAC name is (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
PubChem CID97321723
Molecular FormulaC17H24FN3S
Molecular Weight321.47 g/mol
Exact Mass321.17
IUPAC Name(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
SMILESCSc1ccc([C@@H](C)NCCc2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C17H24FN3S/c1-11(14-6-7-17(22-5)16(18)10-14)19-9-8-15-12(2)20-21(4)13(15)3/h6-7,10-11,19H,8-9H2,1-5H3/t11-/m1/s1
InChIKeyGMWWSLSUSNXSRH-LLVKDONJSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 75423044
(1R)-1-(3-methylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine
CID 97318747
1-(3-fluoro-4-methoxyphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 51104803
(2S)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906460
(2R)-1-[1-(3-fluoro-4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 103906795
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
[1-(4-fluoro-3-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propyl]hydrazine
CID 105302658
N-[1-(4-ethylsulfanyl-3-fluorophenyl)ethyl]propan-1-amine
CID 43286080
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931519
1-(3-fluoro-4-methoxyphenyl)-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 104695143

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine (CID 97321723) is (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine is CSc1ccc([C@@H](C)NCCc2c(C)nn(C)c2C)cc1F.
What is the InChIKey of (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is GMWWSLSUSNXSRH-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24FN3S/c1-11(14-6-7-17(22-5)16(18)10-14)19-9-8-15-12(2)20-21(4)13(15)3/h6-7,10-11,19H,8-9H2,1-5H3/t11-/m1/s1.
What are the key properties of (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine?
(1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 321.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-fluoro-4-methylsulfanylphenyl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 97321723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).