2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline

C13H15BrN4O2 — CID 103269615

IUPAC2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCc1cc(NCCc2ccn(C)n2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9-7-12(11(14)8-13(9)18(19)20)15-5-3-10-4-6-17(2)16-10/h4,6-8,15H,3,5H2,1-2H3
InChIKeyRVFYRRONKCDMDM-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.05
Rot. Bonds5

About 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline

2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline (PubChem CID 103269615) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
PubChem CID103269615
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline
SMILESCc1cc(NCCc2ccn(C)n2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15BrN4O2/c1-9-7-12(11(14)8-13(9)18(19)20)15-5-3-10-4-6-17(2)16-10/h4,6-8,15H,3,5H2,1-2H3
InChIKeyRVFYRRONKCDMDM-UHFFFAOYSA-N
XLogP3.05
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504
3-(2-bromo-5-methyl-4-nitroanilino)-2,2-dimethylpropan-1-ol
CID 103269569
4-[2-(1-methylpyrazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 106105147
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyridin-2-amine
CID 106105408
N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104745
4-bromo-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106105146
2-bromo-5-methyl-N-(3-methylsulfanylbutyl)-4-nitroaniline
CID 114048091
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
3-ethyl-1-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitropyrazol-5-amine
CID 104626425
3-methyl-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105331
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline (CID 103269615) is 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline is Cc1cc(NCCc2ccn(C)n2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is RVFYRRONKCDMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-9-7-12(11(14)8-13(9)18(19)20)15-5-3-10-4-6-17(2)16-10/h4,6-8,15H,3,5H2,1-2H3.
What are the key properties of 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline?
2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline has a molecular weight of 339.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 103269615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).