2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine

C12H15BrClN3S — CID 104994609

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2sccc2Cl)c1Br
InChIInChI=1S/C12H15BrClN3S/c1-3-9-11(13)10(17(2)16-9)6-8(15)12-7(14)4-5-18-12/h4-5,8H,3,6,15H2,1-2H3
InChIKeyHHOQEWJEPUISTC-UHFFFAOYSA-N
MW348.70 g/mol
LogP3.70
Rot. Bonds4

About 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine (PubChem CID 104994609) has the molecular formula C12H15BrClN3S and a molecular weight of 348.70 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine
PubChem CID104994609
Molecular FormulaC12H15BrClN3S
Molecular Weight348.70 g/mol
Exact Mass346.99
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2sccc2Cl)c1Br
InChIInChI=1S/C12H15BrClN3S/c1-3-9-11(13)10(17(2)16-9)6-8(15)12-7(14)4-5-18-12/h4-5,8H,3,6,15H2,1-2H3
InChIKeyHHOQEWJEPUISTC-UHFFFAOYSA-N
XLogP3.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.70
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,3-dichlorophenyl)ethanamine
CID 104994662
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chloro-4-iodophenyl)ethanamine
CID 103215560
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)-N-methylethanamine
CID 104994410
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 107968447
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dichloro-2-pyridinyl)ethanamine
CID 79780629
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 104994601
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2-bromofuran-3-yl)ethanamine
CID 106857889
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
CID 107968448
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)ethanamine
CID 104994614
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dimethylphenyl)ethanamine
CID 104994444
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455178
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-chloro-4-methylthiophen-2-yl)ethanamine
CID 103406536

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine (CID 104994609) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine is CCc1nn(C)c(CC(N)c2sccc2Cl)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine?
The InChIKey is HHOQEWJEPUISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3S/c1-3-9-11(13)10(17(2)16-9)6-8(15)12-7(14)4-5-18-12/h4-5,8H,3,6,15H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine has a molecular weight of 348.70 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 104994609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).