2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline

C16H21Br2N3 — CID 63422056

IUPAC2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
SMILESCCn1nc(C)c(C(C)Nc2c(Br)cc(C)cc2Br)c1C
InChIInChI=1S/C16H21Br2N3/c1-6-21-12(5)15(11(4)20-21)10(3)19-16-13(17)7-9(2)8-14(16)18/h7-8,10,19H,6H2,1-5H3
InChIKeyXFEXOXBIPZGFMP-UHFFFAOYSA-N
MW415.17 g/mol
LogP5.53
Rot. Bonds4

About 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline

2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline (PubChem CID 63422056) has the molecular formula C16H21Br2N3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound Name2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
PubChem CID63422056
Molecular FormulaC16H21Br2N3
Molecular Weight415.17 g/mol
Exact Mass413.01
IUPAC Name2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
SMILESCCn1nc(C)c(C(C)Nc2c(Br)cc(C)cc2Br)c1C
InChIInChI=1S/C16H21Br2N3/c1-6-21-12(5)15(11(4)20-21)10(3)19-16-13(17)7-9(2)8-14(16)18/h7-8,10,19H,6H2,1-5H3
InChIKeyXFEXOXBIPZGFMP-UHFFFAOYSA-N
XLogP5.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.17
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline?
The IUPAC name of 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline (CID 63422056) is 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline.
What is the SMILES notation for 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline?
The canonical SMILES for 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline is CCn1nc(C)c(C(C)Nc2c(Br)cc(C)cc2Br)c1C.
What is the InChIKey of 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline?
The InChIKey is XFEXOXBIPZGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2N3/c1-6-21-12(5)15(11(4)20-21)10(3)19-16-13(17)7-9(2)8-14(16)18/h7-8,10,19H,6H2,1-5H3.
What are the key properties of 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline?
2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline has a molecular weight of 415.17 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 63422056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).