2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine

C13H18BrN3S — CID 105139407

IUPAC2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCc1cc(C(Cc2sccc2Br)NC)n(C)n1
InChIInChI=1S/C13H18BrN3S/c1-4-9-7-12(17(3)16-9)11(15-2)8-13-10(14)5-6-18-13/h5-7,11,15H,4,8H2,1-3H3
InChIKeyCKNZKCXXKDGOCD-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.31
Rot. Bonds5

About 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine

2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine (PubChem CID 105139407) has the molecular formula C13H18BrN3S and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
PubChem CID105139407
Molecular FormulaC13H18BrN3S
Molecular Weight328.28 g/mol
Exact Mass327.04
IUPAC Name2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
SMILESCCc1cc(C(Cc2sccc2Br)NC)n(C)n1
InChIInChI=1S/C13H18BrN3S/c1-4-9-7-12(17(3)16-9)11(15-2)8-13-10(14)5-6-18-13/h5-7,11,15H,4,8H2,1-3H3
InChIKeyCKNZKCXXKDGOCD-UHFFFAOYSA-N
XLogP3.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)ethyl]propan-1-amine
CID 105139621
2-(3-bromothiophen-2-yl)-1-(1,3-diethylpyrazol-5-yl)ethanol
CID 105090951
2-(2,6-dimethylphenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 105174518
2-(2,4-difluorophenyl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine
CID 105117177
1-(3-ethyl-1-methylpyrazol-5-yl)-N-methyl-2-propoxyethanamine
CID 105165261
2-(3-bromothiophen-2-yl)-N-methyl-1-thieno[3,2-b]thiophen-5-ylethanamine
CID 115848986
1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylnonan-1-amine
CID 105127778
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
(3-ethyl-1-methylpyrazol-5-yl)-(3-methylthiophen-2-yl)methanol
CID 105113003
2-(3-bromothiophen-2-yl)-1-(3,6-dimethylpyridazin-4-yl)-N-methylethanamine
CID 105139467
2-(3-bromothiophen-2-yl)-N-methyl-1-(2-methyl-4-pyridinyl)ethanamine
CID 106755175
2-(3-bromothiophen-2-yl)-1-(2-ethylfuran-3-yl)-N-methylethanamine
CID 114104279

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine (CID 105139407) is 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine is CCc1cc(C(Cc2sccc2Br)NC)n(C)n1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
The InChIKey is CKNZKCXXKDGOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3S/c1-4-9-7-12(17(3)16-9)11(15-2)8-13-10(14)5-6-18-13/h5-7,11,15H,4,8H2,1-3H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine?
2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine has a molecular weight of 328.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(3-ethyl-1-methylpyrazol-5-yl)-N-methylethanamine is sourced from PubChem (CID 105139407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).