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

C12H14Br3N3S — CID 107968448

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2cc(Br)sc2Br)c1Br
InChIInChI=1S/C12H14Br3N3S/c1-3-8-11(14)9(18(2)17-8)5-7(16)6-4-10(13)19-12(6)15/h4,7H,3,5,16H2,1-2H3
InChIKeyYEJBDPJHJYAAMM-UHFFFAOYSA-N
MW472.04 g/mol
LogP4.57
Rot. Bonds4

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

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine (PubChem CID 107968448) has the molecular formula C12H14Br3N3S and a molecular weight of 472.04 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
PubChem CID107968448
Molecular FormulaC12H14Br3N3S
Molecular Weight472.04 g/mol
Exact Mass468.85
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine
SMILESCCc1nn(C)c(CC(N)c2cc(Br)sc2Br)c1Br
InChIInChI=1S/C12H14Br3N3S/c1-3-8-11(14)9(18(2)17-8)5-7(16)6-4-10(13)19-12(6)15/h4,7H,3,5,16H2,1-2H3
InChIKeyYEJBDPJHJYAAMM-UHFFFAOYSA-N
XLogP4.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.04
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dichlorothiophen-3-yl)ethanamine
CID 107968447
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-(4,5-dimethylthiophen-2-yl)ethanamine
CID 104994614
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-bromo-5-methoxyphenyl)ethanamine
CID 105157550
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 104994625
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-chlorothiophen-2-yl)ethanamine
CID 104994609
1-(2,5-dibromothiophen-3-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107969527
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)-1-(3-chloro-4-iodophenyl)ethanamine
CID 103215560
4-bromo-5-(3-bromo-2-methylpropyl)-3-ethyl-1-methylpyrazole
CID 66048082

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine (CID 107968448) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine is CCc1nn(C)c(CC(N)c2cc(Br)sc2Br)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
The InChIKey is YEJBDPJHJYAAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br3N3S/c1-3-8-11(14)9(18(2)17-8)5-7(16)6-4-10(13)19-12(6)15/h4,7H,3,5,16H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,5-dibromothiophen-3-yl)ethanamine has a molecular weight of 472.04 g/mol, XLogP of 4.57, 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-(2,5-dibromothiophen-3-yl)ethanamine is sourced from PubChem (CID 107968448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).