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

C12H16BrN3S — CID 55038608

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)n1nc(C)c(Br)c1C
InChIInChI=1S/C12H16BrN3S/c1-7-4-5-17-12(7)10(6-14)16-9(3)11(13)8(2)15-16/h4-5,10H,6,14H2,1-3H3
InChIKeyDFOZGXSUJUYDPP-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.18
Rot. Bonds3

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine (PubChem CID 55038608) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
PubChem CID55038608
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)n1nc(C)c(Br)c1C
InChIInChI=1S/C12H16BrN3S/c1-7-4-5-17-12(7)10(6-14)16-9(3)11(13)8(2)15-16/h4-5,10H,6,14H2,1-3H3
InChIKeyDFOZGXSUJUYDPP-UHFFFAOYSA-N
XLogP3.18
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine (CID 55038608) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(CN)n1nc(C)c(Br)c1C.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is DFOZGXSUJUYDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-7-4-5-17-12(7)10(6-14)16-9(3)11(13)8(2)15-16/h4-5,10H,6,14H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 314.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 55038608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).