(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine

C13H16FN3S — CID 78938956

IUPAC(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCc1cc(Sc2ccc([C@H](C)N)cc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(9(2)15)7-11(12)14/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyIJNMVILEPDWIOS-VIFPVBQESA-N
MW265.36 g/mol
LogP3.04
Rot. Bonds3

About (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine

(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine (PubChem CID 78938956) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
PubChem CID78938956
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine
SMILESCc1cc(Sc2ccc([C@H](C)N)cc2F)n(C)n1
InChIInChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(9(2)15)7-11(12)14/h4-7,9H,15H2,1-3H3/t9-/m0/s1
InChIKeyIJNMVILEPDWIOS-VIFPVBQESA-N
XLogP3.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 62701290
(1S)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-fluorophenyl]ethanamine
CID 78938915
(1S)-1-[3-fluoro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938882
2-amino-6-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorobenzoic acid
CID 83206786
1-[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]ethanol
CID 55237966
(1R)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanylphenyl]propan-1-amine
CID 114066608
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
CID 55070494
2-(2,5-dimethylpyrazol-3-yl)sulfanylaniline
CID 62409911
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-(trifluoromethyl)aniline
CID 62409725
(1R)-1-[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370337
2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorobenzoic acid
CID 63673506

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine (CID 78938956) is (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine is Cc1cc(Sc2ccc([C@H](C)N)cc2F)n(C)n1.
What is the InChIKey of (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine?
The InChIKey is IJNMVILEPDWIOS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16FN3S/c1-8-6-13(17(3)16-8)18-12-5-4-10(9(2)15)7-11(12)14/h4-7,9H,15H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine?
(1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine has a molecular weight of 265.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]ethanamine is sourced from PubChem (CID 78938956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).