2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine

C15H18BrN3S — CID 105160973

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CSc3ccccc32)c1Br
InChIInChI=1S/C15H18BrN3S/c1-9-15(16)13(19(2)18-9)7-12(17)11-8-20-14-6-4-3-5-10(11)14/h3-6,11-12H,7-8,17H2,1-2H3
InChIKeyRLGBNAQBIWNBLT-UHFFFAOYSA-N
MW352.30 g/mol
LogP3.25
Rot. Bonds3

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine (PubChem CID 105160973) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
PubChem CID105160973
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESCc1nn(C)c(CC(N)C2CSc3ccccc32)c1Br
InChIInChI=1S/C15H18BrN3S/c1-9-15(16)13(19(2)18-9)7-12(17)11-8-20-14-6-4-3-5-10(11)14/h3-6,11-12H,7-8,17H2,1-2H3
InChIKeyRLGBNAQBIWNBLT-UHFFFAOYSA-N
XLogP3.25
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(1-methylimidazol-2-yl)ethanamine
CID 105167162
1-(2,3-dihydro-1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 105126981
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 105224704
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105151013
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(2-fluorophenyl)ethanamine
CID 105090261
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1,4-diazabicyclo[2.2.2]octan-2-yl)ethanamine
CID 79973730
2-cyclopentyl-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105138979
1-(2,3-dihydro-1-benzothiophen-3-yl)but-3-yn-1-amine
CID 105077457
1-(2,3-dihydro-1-benzothiophen-3-yl)heptan-1-amine
CID 105126135
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105000529
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 105107477
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanamine
CID 105161017

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine (CID 105160973) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine is Cc1nn(C)c(CC(N)C2CSc3ccccc32)c1Br.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The InChIKey is RLGBNAQBIWNBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-9-15(16)13(19(2)18-9)7-12(17)11-8-20-14-6-4-3-5-10(11)14/h3-6,11-12H,7-8,17H2,1-2H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine has a molecular weight of 352.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 105160973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).