2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

C16H18FN3S — CID 105162326

IUPAC2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCCn1nc(C)cc1CC(N)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FN3S/c1-3-20-13(6-10(2)19-20)9-14(18)16-8-11-7-12(17)4-5-15(11)21-16/h4-8,14H,3,9,18H2,1-2H3
InChIKeyPPUKSWVJCZAXGK-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.81
Rot. Bonds4

About 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine

2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (PubChem CID 105162326) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
PubChem CID105162326
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
SMILESCCn1nc(C)cc1CC(N)c1cc2cc(F)ccc2s1
InChIInChI=1S/C16H18FN3S/c1-3-20-13(6-10(2)19-20)9-14(18)16-8-11-7-12(17)4-5-15(11)21-16/h4-8,14H,3,9,18H2,1-2H3
InChIKeyPPUKSWVJCZAXGK-UHFFFAOYSA-N
XLogP3.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-5-methylpyrazol-3-yl)-1-(4-fluoro-2-methylphenyl)ethanamine
CID 81279154
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105158758
1-(5-fluoro-1-benzothiophen-2-yl)hexan-1-amine
CID 105129507
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(thiadiazol-5-yl)ethanamine
CID 105162414
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105002870
2-(3,4-dichlorophenyl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105136466
2-(1,3-diethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105001763
(1S)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 55268334
1-(3-bromo-4-fluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 82809655
1-(2-bromo-4-fluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanol
CID 115816454
1-(2,6-dimethoxyphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002556
1-(3-chlorothiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002800

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine (CID 105162326) is 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is CCn1nc(C)cc1CC(N)c1cc2cc(F)ccc2s1.
What is the InChIKey of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is PPUKSWVJCZAXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-3-20-13(6-10(2)19-20)9-14(18)16-8-11-7-12(17)4-5-15(11)21-16/h4-8,14H,3,9,18H2,1-2H3.
What are the key properties of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine?
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 303.41 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 105162326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).