2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine

C13H16Br2ClN3S — CID 107969013

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1c(C)nn(C)c1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2ClN3S/c1-4-17-10(9-6-11(14)20-12(9)15)5-8-7(2)18-19(3)13(8)16/h6,10,17H,4-5H2,1-3H3
InChIKeyIFSNYEQTVYXUPT-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.86
Rot. Bonds5

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine (PubChem CID 107969013) has the molecular formula C13H16Br2ClN3S and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
PubChem CID107969013
Molecular FormulaC13H16Br2ClN3S
Molecular Weight441.62 g/mol
Exact Mass438.91
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
SMILESCCNC(Cc1c(C)nn(C)c1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C13H16Br2ClN3S/c1-4-17-10(9-6-11(14)20-12(9)15)5-8-7(2)18-19(3)13(8)16/h6,10,17H,4-5H2,1-3H3
InChIKeyIFSNYEQTVYXUPT-UHFFFAOYSA-N
XLogP4.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 105034921
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106858543
1-(3-bromo-2-fluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 107953609
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946702
1-(2-bromo-4-methylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 105034943
1-(2-bromo-4-chlorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 107995113
1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanol
CID 115832380
[2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dichlorothiophen-3-yl)ethyl]hydrazine
CID 107970575
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 107968388
1-(2,5-dibromothiophen-3-yl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 107968942

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine (CID 107969013) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine is CCNC(Cc1c(C)nn(C)c1Cl)c1cc(Br)sc1Br.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
The InChIKey is IFSNYEQTVYXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClN3S/c1-4-17-10(9-6-11(14)20-12(9)15)5-8-7(2)18-19(3)13(8)16/h6,10,17H,4-5H2,1-3H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine has a molecular weight of 441.62 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine is sourced from PubChem (CID 107969013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).