(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine

C12H14FN3S — CID 78938882

IUPAC(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2cnn(C)c2)c(F)c1
InChIInChI=1S/C12H14FN3S/c1-8(14)9-3-4-12(11(13)5-9)17-10-6-15-16(2)7-10/h3-8H,14H2,1-2H3/t8-/m0/s1
InChIKeyQUYILUGGMWPAAU-QMMMGPOBSA-N
MW251.33 g/mol
LogP2.73
Rot. Bonds3

About (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine

(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine (PubChem CID 78938882) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
PubChem CID78938882
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
SMILESC[C@H](N)c1ccc(Sc2cnn(C)c2)c(F)c1
InChIInChI=1S/C12H14FN3S/c1-8(14)9-3-4-12(11(13)5-9)17-10-6-15-16(2)7-10/h3-8H,14H2,1-2H3/t8-/m0/s1
InChIKeyQUYILUGGMWPAAU-QMMMGPOBSA-N
XLogP2.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 61384655
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938956
(1S)-1-[5-fluoro-2-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanol
CID 63835113
(1R)-1-[3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999976
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 55119530
5-fluoro-4-methoxy-2-(1-methylpyrazol-4-yl)sulfanylaniline
CID 63600024
1-[4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 43167568
(3-fluoro-4-methylphenyl)-(1-methylpyrazol-4-yl)methanamine
CID 43124203
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine (CID 78938882) is (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine is C[C@H](N)c1ccc(Sc2cnn(C)c2)c(F)c1.
What is the InChIKey of (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine?
The InChIKey is QUYILUGGMWPAAU-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-8(14)9-3-4-12(11(13)5-9)17-10-6-15-16(2)7-10/h3-8H,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine?
(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine has a molecular weight of 251.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 78938882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).