2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

C13H16Br2ClN3S — CID 104998520

IUPAC2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCCc1nn(C)c(CC(NC)c2cc(Br)c(Br)s2)c1Cl
InChIInChI=1S/C13H16Br2ClN3S/c1-4-8-12(16)10(19(3)18-8)6-9(17-2)11-5-7(14)13(15)20-11/h5,9,17H,4,6H2,1-3H3
InChIKeyMEPSMCPPLKSVCB-UHFFFAOYSA-N
MW441.62 g/mol
LogP4.73
Rot. Bonds5

About 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (PubChem CID 104998520) has the molecular formula C13H16Br2ClN3S and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
PubChem CID104998520
Molecular FormulaC13H16Br2ClN3S
Molecular Weight441.62 g/mol
Exact Mass438.91
IUPAC Name2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCCc1nn(C)c(CC(NC)c2cc(Br)c(Br)s2)c1Cl
InChIInChI=1S/C13H16Br2ClN3S/c1-4-8-12(16)10(19(3)18-8)6-9(17-2)11-5-7(14)13(15)20-11/h5,9,17H,4,6H2,1-3H3
InChIKeyMEPSMCPPLKSVCB-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104996756
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)-N-methylethanamine
CID 107975990
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 115567182
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(2,4-dibromophenyl)-N-methylethanamine
CID 107946154
1-(4-bromo-2-chlorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 104998333
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 105159919
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 104994528
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(2-methylsulfanylphenyl)ethanamine
CID 104998590
[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethyl]hydrazine
CID 105316820
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105159900
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 104996640
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
CID 105000198

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (CID 104998520) is 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is CCc1nn(C)c(CC(NC)c2cc(Br)c(Br)s2)c1Cl.
What is the InChIKey of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The InChIKey is MEPSMCPPLKSVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClN3S/c1-4-8-12(16)10(19(3)18-8)6-9(17-2)11-5-7(14)13(15)20-11/h5,9,17H,4,6H2,1-3H3.
What are the key properties of 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine has a molecular weight of 441.62 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 104998520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).