2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine

C13H16BrN3O — CID 117124197

IUPAC2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine
SMILESCOc1c(CCN)c(C)nn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9-12(7-8-15)13(18-2)17(16-9)11-5-3-10(14)4-6-11/h3-6H,7-8,15H2,1-2H3
InChIKeyLVQFHVCVWCXXDR-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.45
Rot. Bonds4

About 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine

2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine (PubChem CID 117124197) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine
PubChem CID117124197
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine
SMILESCOc1c(CCN)c(C)nn1-c1ccc(Br)cc1
InChIInChI=1S/C13H16BrN3O/c1-9-12(7-8-15)13(18-2)17(16-9)11-5-3-10(14)4-6-11/h3-6H,7-8,15H2,1-2H3
InChIKeyLVQFHVCVWCXXDR-UHFFFAOYSA-N
XLogP2.45
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine?
The IUPAC name of 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine (CID 117124197) is 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine is COc1c(CCN)c(C)nn1-c1ccc(Br)cc1.
What is the InChIKey of 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine?
The InChIKey is LVQFHVCVWCXXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9-12(7-8-15)13(18-2)17(16-9)11-5-3-10(14)4-6-11/h3-6H,7-8,15H2,1-2H3.
What are the key properties of 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine?
2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine has a molecular weight of 310.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromophenyl)-5-methoxy-3-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 117124197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).