1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine

C14H18FN3S — CID 55070494

IUPAC1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1cc(F)ccc1Sc1cc(C)nn1C
InChIInChI=1S/C14H18FN3S/c1-9-7-14(18(4)17-9)19-13-6-5-11(15)8-12(13)10(2)16-3/h5-8,10,16H,1-4H3
InChIKeyUGCKKPROOGAXJP-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.30
Rot. Bonds4

About 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine

1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine (PubChem CID 55070494) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
PubChem CID55070494
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine
SMILESCNC(C)c1cc(F)ccc1Sc1cc(C)nn1C
InChIInChI=1S/C14H18FN3S/c1-9-7-14(18(4)17-9)19-13-6-5-11(15)8-12(13)10(2)16-3/h5-8,10,16H,1-4H3
InChIKeyUGCKKPROOGAXJP-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine?
The IUPAC name of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine (CID 55070494) is 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine?
The canonical SMILES for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine is CNC(C)c1cc(F)ccc1Sc1cc(C)nn1C.
What is the InChIKey of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine?
The InChIKey is UGCKKPROOGAXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-9-7-14(18(4)17-9)19-13-6-5-11(15)8-12(13)10(2)16-3/h5-8,10,16H,1-4H3.
What are the key properties of 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine?
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine has a molecular weight of 279.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrazol-3-yl)sulfanyl-5-fluorophenyl]-N-methylethanamine is sourced from PubChem (CID 55070494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).