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

C13H15Br2N3 — CID 112668885

IUPAC2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H15Br2N3/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyJRIXCTGGNQZAEM-UHFFFAOYSA-N
MW373.09 g/mol
LogP4.12
Rot. Bonds4

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

2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 112668885) has the molecular formula C13H15Br2N3 and a molecular weight of 373.09 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
PubChem CID112668885
Molecular FormulaC13H15Br2N3
Molecular Weight373.09 g/mol
Exact Mass370.96
IUPAC Name2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
SMILESCCc1nn(C)cc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C13H15Br2N3/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyJRIXCTGGNQZAEM-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.09
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
2,4,6-tribromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 112668796
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-2-amine
CID 133444784
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
6-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 104599955
3-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-8-amine
CID 116783312
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3,5-dimethylaniline
CID 112549337
3-bromo-5-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methoxyaniline
CID 115885823
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,3-diamine
CID 112668268
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline (CID 112668885) is 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is CCc1nn(C)cc1CNc1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is JRIXCTGGNQZAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3/c1-3-12-9(8-18(2)17-12)7-16-13-6-10(14)4-5-11(13)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline?
2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 373.09 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 112668885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).