2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine

C13H17Br2N3S — CID 105000198

IUPAC2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)c1cc(C)c(Br)s1
InChIInChI=1S/C13H17Br2N3S/c1-7-5-11(19-13(7)15)9(16-3)6-10-12(14)8(2)17-18(10)4/h5,9,16H,6H2,1-4H3
InChIKeyOOURYSMDAHWHJN-UHFFFAOYSA-N
MW407.18 g/mol
LogP4.13
Rot. Bonds4

About 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine

2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine (PubChem CID 105000198) has the molecular formula C13H17Br2N3S and a molecular weight of 407.18 g/mol. Its IUPAC name is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
PubChem CID105000198
Molecular FormulaC13H17Br2N3S
Molecular Weight407.18 g/mol
Exact Mass404.95
IUPAC Name2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Br)c(C)nn1C)c1cc(C)c(Br)s1
InChIInChI=1S/C13H17Br2N3S/c1-7-5-11(19-13(7)15)9(16-3)6-10-12(14)8(2)17-18(10)4/h5,9,16H,6H2,1-4H3
InChIKeyOOURYSMDAHWHJN-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 54.13
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-1,3-dimethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 104996640
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 105000387
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(4-methyl-1,3-thiazol-5-yl)ethanamine
CID 105161053
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105160975
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 81492694
1-(5-bromo-4-methylthiophen-2-yl)-N-methylpropan-1-amine
CID 79991964
1-(5-bromo-4-methylthiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)-N-methylethanamine
CID 105002532
[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222450
1-(5-bromo-4-methylthiophen-2-yl)-N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991693
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104998520
1-(5-bromo-4-methylthiophen-2-yl)-2-(5-bromo-2-pyridinyl)-N-methylethanamine
CID 105036072

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine (CID 105000198) is 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine is CNC(Cc1c(Br)c(C)nn1C)c1cc(C)c(Br)s1.
What is the InChIKey of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine?
The InChIKey is OOURYSMDAHWHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3S/c1-7-5-11(19-13(7)15)9(16-3)6-10-12(14)8(2)17-18(10)4/h5,9,16H,6H2,1-4H3.
What are the key properties of 2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine?
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine has a molecular weight of 407.18 g/mol, XLogP of 4.13, 4 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)-1-(5-bromo-4-methylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 105000198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).