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

C13H14Br3N3 — CID 112668796

IUPAC2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H14Br3N3/c1-3-12-8(7-19(2)18-12)6-17-13-10(15)4-9(14)5-11(13)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyXRPINHCRJZSBNK-UHFFFAOYSA-N
MW451.99 g/mol
LogP4.88
Rot. Bonds4

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

2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 112668796) has the molecular formula C13H14Br3N3 and a molecular weight of 451.99 g/mol. Its IUPAC name is 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
PubChem CID112668796
Molecular FormulaC13H14Br3N3
Molecular Weight451.99 g/mol
Exact Mass448.87
IUPAC Name2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C13H14Br3N3/c1-3-12-8(7-19(2)18-12)6-17-13-10(15)4-9(14)5-11(13)16/h4-5,7,17H,3,6H2,1-2H3
InChIKeyXRPINHCRJZSBNK-UHFFFAOYSA-N
XLogP4.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668885
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3,5-dimethylaniline
CID 112549337
3-bromo-5-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 102823300
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylpyridin-2-amine
CID 115886989
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 112549960
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 112549988
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-2-amine
CID 133444784
3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
CID 115885823
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methylpentan-3-amine
CID 115885710
3-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-8-amine
CID 116783312

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (CID 112668796) is 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is CCc1nn(C)cc1CNc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is XRPINHCRJZSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br3N3/c1-3-12-8(7-19(2)18-12)6-17-13-10(15)4-9(14)5-11(13)16/h4-5,7,17H,3,6H2,1-2H3.
What are the key properties of 2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 451.99 g/mol, XLogP of 4.88, 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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 112668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).