2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline

C13H14Br3N3 — CID 107598752

IUPAC2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
SMILESCCn1nc(C)c(Br)c1CNc1c(Br)cccc1Br
InChIInChI=1S/C13H14Br3N3/c1-3-19-11(12(16)8(2)18-19)7-17-13-9(14)5-4-6-10(13)15/h4-6,17H,3,7H2,1-2H3
InChIKeyGNIQEFWMENQSKP-UHFFFAOYSA-N
MW451.99 g/mol
LogP5.11
Rot. Bonds4

About 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline

2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline (PubChem CID 107598752) has the molecular formula C13H14Br3N3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
PubChem CID107598752
Molecular FormulaC13H14Br3N3
Molecular Weight451.99 g/mol
Exact Mass448.87
IUPAC Name2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
SMILESCCn1nc(C)c(Br)c1CNc1c(Br)cccc1Br
InChIInChI=1S/C13H14Br3N3/c1-3-19-11(12(16)8(2)18-19)7-17-13-9(14)5-4-6-10(13)15/h4-6,17H,3,7H2,1-2H3
InChIKeyGNIQEFWMENQSKP-UHFFFAOYSA-N
XLogP5.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]-3-methoxybenzonitrile
CID 107467689
1-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 106759550
3-bromo-4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylamino]benzonitrile
CID 107789467
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724430
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-ethylphenyl)methanamine
CID 106899626
[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2-bromo-6-fluorophenyl)ethyl]hydrazine
CID 105280339
3-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-methylaniline
CID 107329643
N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839285
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylindole
CID 116620195
(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
1-[2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952144
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-3-(2-bromophenyl)propan-1-ol
CID 66037857

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The IUPAC name of 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline (CID 107598752) is 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline.
What is the SMILES notation for 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The canonical SMILES for 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline is CCn1nc(C)c(Br)c1CNc1c(Br)cccc1Br.
What is the InChIKey of 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
The InChIKey is GNIQEFWMENQSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3/c1-3-19-11(12(16)8(2)18-19)7-17-13-9(14)5-4-6-10(13)15/h4-6,17H,3,7H2,1-2H3.
What are the key properties of 2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline?
2,6-dibromo-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline has a molecular weight of 451.99 g/mol, XLogP of 5.11, 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-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline is sourced from PubChem (CID 107598752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).