2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine

C15H22BrN3S — CID 105000455

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)c1sccc1CC
InChIInChI=1S/C15H22BrN3S/c1-5-11-7-8-20-15(11)12(17-6-2)9-13-14(16)10(3)18-19(13)4/h7-8,12,17H,5-6,9H2,1-4H3
InChIKeyOKOHVDMPHMHMEL-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.01
Rot. Bonds6

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine (PubChem CID 105000455) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
PubChem CID105000455
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
SMILESCCNC(Cc1c(Br)c(C)nn1C)c1sccc1CC
InChIInChI=1S/C15H22BrN3S/c1-5-11-7-8-20-15(11)12(17-6-2)9-13-14(16)10(3)18-19(13)4/h7-8,12,17H,5-6,9H2,1-4H3
InChIKeyOKOHVDMPHMHMEL-UHFFFAOYSA-N
XLogP4.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 104994601
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 105000467
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(4-methylthiadiazol-5-yl)ethanamine
CID 105160957
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 105000414
N-ethyl-1-(3-ethylthiophen-2-yl)propan-1-amine
CID 114979794
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(2-methylpyrimidin-4-yl)ethanamine
CID 115530947
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999726
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(5-methylfuran-3-yl)ethanamine
CID 105000428
N-ethyl-1-(3-ethylthiophen-2-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003199
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-chloro-4-pyridinyl)-N-ethylethanamine
CID 105160960
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(2-chloro-6-fluorophenyl)-N-ethylethanamine
CID 105000219
2-(2,5-dimethylphenyl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine
CID 79976365

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine (CID 105000455) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine is CCNC(Cc1c(Br)c(C)nn1C)c1sccc1CC.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine?
The InChIKey is OKOHVDMPHMHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-5-11-7-8-20-15(11)12(17-6-2)9-13-14(16)10(3)18-19(13)4/h7-8,12,17H,5-6,9H2,1-4H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine has a molecular weight of 356.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-ethyl-1-(3-ethylthiophen-2-yl)ethanamine is sourced from PubChem (CID 105000455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).