N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine

C16H22BrN3 — CID 62129571

IUPACN-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C16H22BrN3/c1-5-10-18-11(2)14-8-6-7-9-15(14)20-13(4)16(17)12(3)19-20/h6-9,11,18H,5,10H2,1-4H3
InChIKeyGDKGBQHJIOPNBO-UHFFFAOYSA-N
MW336.28 g/mol
LogP4.31
Rot. Bonds5

About N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine

N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine (PubChem CID 62129571) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
PubChem CID62129571
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC NameN-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccccc1-n1nc(C)c(Br)c1C
InChIInChI=1S/C16H22BrN3/c1-5-10-18-11(2)14-8-6-7-9-15(14)20-13(4)16(17)12(3)19-20/h6-9,11,18H,5,10H2,1-4H3
InChIKeyGDKGBQHJIOPNBO-UHFFFAOYSA-N
XLogP4.31
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 62129570
N-[1-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 61238667
N-[1-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62129242
N-[1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]ethyl]propan-1-amine
CID 63409223
N-[1-[2-(azepan-1-yl)phenyl]ethyl]propan-1-amine
CID 43284031
N-[1-(2-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 43284321
N-[1-(2-bromo-3-methylphenyl)ethyl]propan-1-amine
CID 107984713
N-[1-(2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 43284758
N-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methyl]ethanamine
CID 55038754
N-[1-[2-(3-propan-2-ylpyrazol-1-yl)phenyl]ethyl]propan-1-amine
CID 62489000
N-[1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]ethyl]propan-1-amine
CID 62130367
[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanamine
CID 62129889

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine (CID 62129571) is N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccccc1-n1nc(C)c(Br)c1C.
What is the InChIKey of N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
The InChIKey is GDKGBQHJIOPNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-5-10-18-11(2)14-8-6-7-9-15(14)20-13(4)16(17)12(3)19-20/h6-9,11,18H,5,10H2,1-4H3.
What are the key properties of N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine?
N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 62129571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).