2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline

C12H13BrN4O2 — CID 107351821

IUPAC2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(Cn2cc(Br)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN4O2/c1-2-14-12-9(4-3-5-11(12)17(18)19)7-16-8-10(13)6-15-16/h3-6,8,14H,2,7H2,1H3
InChIKeyJYWSRTLDQVNRTM-UHFFFAOYSA-N
MW325.17 g/mol
LogP3.03
Rot. Bonds5

About 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline

2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline (PubChem CID 107351821) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline.

Molecular Properties

Compound Name2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
PubChem CID107351821
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline
SMILESCCNc1c(Cn2cc(Br)cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13BrN4O2/c1-2-14-12-9(4-3-5-11(12)17(18)19)7-16-8-10(13)6-15-16/h3-6,8,14H,2,7H2,1H3
InChIKeyJYWSRTLDQVNRTM-UHFFFAOYSA-N
XLogP3.03
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 53.03
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

N-ethyl-2-nitro-6-(1,2,4-triazol-1-ylmethyl)aniline
CID 107351727
N-[[1-[(2-fluoro-3-nitrophenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 107353549
N-ethyl-2-nitro-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]aniline
CID 107351012
2-[[2-(ethylamino)-3-nitrophenyl]methyl]-6-methylpyridazin-3-one
CID 107351873
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
N-ethyl-2-[(3-methylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107350938
2-[(2,4-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351601
1-[[2-(ethylamino)-3-nitrophenyl]methyl]pyrrolidin-3-ol
CID 107351251
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-ethyl-2-[(2-methylthiomorpholin-4-yl)methyl]-6-nitroaniline
CID 107351575
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline?
The IUPAC name of 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline (CID 107351821) is 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline.
What is the SMILES notation for 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline?
The canonical SMILES for 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline is CCNc1c(Cn2cc(Br)cn2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline?
The InChIKey is JYWSRTLDQVNRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-2-14-12-9(4-3-5-11(12)17(18)19)7-16-8-10(13)6-15-16/h3-6,8,14H,2,7H2,1H3.
What are the key properties of 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline?
2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline has a molecular weight of 325.17 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromopyrazol-1-yl)methyl]-N-ethyl-6-nitroaniline is sourced from PubChem (CID 107351821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).