2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline

C12H12Br3N3 — CID 62126001

IUPAC2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2c(Br)cc(Br)cc2Br)cn1
InChIInChI=1S/C12H12Br3N3/c1-2-18-7-8(6-17-18)5-16-12-10(14)3-9(13)4-11(12)15/h3-4,6-7,16H,2,5H2,1H3
InChIKeyISKSTZMTHXSHMY-UHFFFAOYSA-N
MW437.96 g/mol
LogP4.80
Rot. Bonds4

About 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline

2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline (PubChem CID 62126001) has the molecular formula C12H12Br3N3 and a molecular weight of 437.96 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
PubChem CID62126001
Molecular FormulaC12H12Br3N3
Molecular Weight437.96 g/mol
Exact Mass434.86
IUPAC Name2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
SMILESCCn1cc(CNc2c(Br)cc(Br)cc2Br)cn1
InChIInChI=1S/C12H12Br3N3/c1-2-18-7-8(6-17-18)5-16-12-10(14)3-9(13)4-11(12)15/h3-4,6-7,16H,2,5H2,1H3
InChIKeyISKSTZMTHXSHMY-UHFFFAOYSA-N
XLogP4.80
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3,5-dibromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzoate
CID 103569354
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62125641
5-bromo-N-[(1-ethylpyrazol-4-yl)methyl]pyridin-3-amine
CID 115770597
2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571597
4-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 71982518
5-bromo-2-[(1-ethylpyrazol-4-yl)methylamino]benzonitrile
CID 82708679
2,6-dibromo-4-chloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114208957
3-bromo-5-chloro-2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 103818230
N-[(1-ethylpyrazol-4-yl)methyl]-5-methyl-1,2-oxazol-3-amine
CID 115914400
6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 113431279
2-(4-bromopyrazol-1-yl)-N-[(1-ethylpyrazol-4-yl)methyl]acetamide
CID 19524572
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline (CID 62126001) is 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline is CCn1cc(CNc2c(Br)cc(Br)cc2Br)cn1.
What is the InChIKey of 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
The InChIKey is ISKSTZMTHXSHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br3N3/c1-2-18-7-8(6-17-18)5-16-12-10(14)3-9(13)4-11(12)15/h3-4,6-7,16H,2,5H2,1H3.
What are the key properties of 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline?
2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline has a molecular weight of 437.96 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tribromo-N-[(1-ethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 62126001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).