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

C12H13Br2N3 — CID 106757432

IUPAC2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1Br)c1ccnn1C
InChIInChI=1S/C12H13Br2N3/c1-8(12-5-6-15-17(12)2)16-11-7-9(13)3-4-10(11)14/h3-8,16H,1-2H3
InChIKeyZDUJFRJDVNZTAF-UHFFFAOYSA-N
MW359.07 g/mol
LogP4.12
Rot. Bonds3

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

2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 106757432) has the molecular formula C12H13Br2N3 and a molecular weight of 359.07 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID106757432
Molecular FormulaC12H13Br2N3
Molecular Weight359.07 g/mol
Exact Mass356.95
IUPAC Name2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1Br)c1ccnn1C
InChIInChI=1S/C12H13Br2N3/c1-8(12-5-6-15-17(12)2)16-11-7-9(13)3-4-10(11)14/h3-8,16H,1-2H3
InChIKeyZDUJFRJDVNZTAF-UHFFFAOYSA-N
XLogP4.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.07
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757879
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107787459
5-bromo-2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 114051921
2-bromo-5-chloro-4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106758070
2,4-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756779
1-(2,5-dibromophenyl)-N-methyl-1-(2-methylpyrazol-3-yl)methanamine
CID 115858881
2-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756879
4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756900
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
(2,4-dibromophenyl)-(2-methylpyrazol-3-yl)methanamine
CID 107945853
2,5-dibromo-N-[1-(3,4-dichlorophenyl)ethyl]aniline
CID 43736741

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 106757432) is 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is CC(Nc1cc(Br)ccc1Br)c1ccnn1C.
What is the InChIKey of 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is ZDUJFRJDVNZTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3/c1-8(12-5-6-15-17(12)2)16-11-7-9(13)3-4-10(11)14/h3-8,16H,1-2H3.
What are the key properties of 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 359.07 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106757432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).