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

C12H14Br2ClN3S — CID 104996756

IUPAC2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br2ClN3S/c1-6-11(15)9(18(3)17-6)5-8(16-2)10-4-7(13)12(14)19-10/h4,8,16H,5H2,1-3H3
InChIKeySUXJCWHPFGISOS-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.47
Rot. Bonds4

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

2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (PubChem CID 104996756) has the molecular formula C12H14Br2ClN3S and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
PubChem CID104996756
Molecular FormulaC12H14Br2ClN3S
Molecular Weight427.59 g/mol
Exact Mass424.90
IUPAC Name2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1c(Cl)c(C)nn1C)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H14Br2ClN3S/c1-6-11(15)9(18(3)17-6)5-8(16-2)10-4-7(13)12(14)19-10/h4,8,16H,5H2,1-3H3
InChIKeySUXJCWHPFGISOS-UHFFFAOYSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine
CID 104998520
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
1-(4-bromo-3,5-dimethylphenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 114330434
1-(2-bromo-4-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 104996861
1-(2-bromofuran-3-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-methylethanamine
CID 106857916
1-(4,5-dibromothiophen-2-yl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830504
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2-iodophenyl)-N-methylethanamine
CID 104996562
[1-(3-bromothiophen-2-yl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethyl]hydrazine
CID 105316016
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 104996741
1-(4,5-dibromothiophen-2-yl)-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 80536178
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4-ethylsulfanylphenyl)-N-methylethanamine
CID 106848854

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine (CID 104996756) is 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is CNC(Cc1c(Cl)c(C)nn1C)c1cc(Br)c(Br)s1.
What is the InChIKey of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
The InChIKey is SUXJCWHPFGISOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2ClN3S/c1-6-11(15)9(18(3)17-6)5-8(16-2)10-4-7(13)12(14)19-10/h4,8,16H,5H2,1-3H3.
What are the key properties of 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine?
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine has a molecular weight of 427.59 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(4,5-dibromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 104996756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).