4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole

C12H12BrN3O3 — CID 116804773

IUPAC4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
SMILESCCn1cc(OCc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C12H12BrN3O3/c1-2-15-7-11(6-14-15)19-8-9-3-4-10(16(17)18)5-12(9)13/h3-7H,2,8H2,1H3
InChIKeyQAZKDVMTQGDQFT-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.15
Rot. Bonds5

About 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole

4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole (PubChem CID 116804773) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole.

Molecular Properties

Compound Name4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
PubChem CID116804773
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
SMILESCCn1cc(OCc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C12H12BrN3O3/c1-2-15-7-11(6-14-15)19-8-9-3-4-10(16(17)18)5-12(9)13/h3-7H,2,8H2,1H3
InChIKeyQAZKDVMTQGDQFT-UHFFFAOYSA-N
XLogP3.15
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
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

3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
3-[(2-bromo-4-nitrophenyl)methoxy]pyridine
CID 112558785
2-bromo-1-[(3-ethylphenoxy)methyl]-4-nitrobenzene
CID 64764185
1-ethyl-4-[(5-nitrofuran-2-yl)methoxy]pyrazole
CID 116804690
2-bromo-1-[(4-iodophenoxy)methyl]-4-nitrobenzene
CID 63531123
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
3-[(2-bromo-4-nitrophenyl)methoxy]-5-methylphenol
CID 107680337
4-[(1-ethylpyrazol-4-yl)oxymethyl]-2-(4-nitrophenyl)-1,3-oxazole
CID 99839177
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
1-[(2-bromo-4-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 103432348

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole?
The IUPAC name of 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole (CID 116804773) is 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole.
What is the SMILES notation for 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole?
The canonical SMILES for 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole is CCn1cc(OCc2ccc([N+](=O)[O-])cc2Br)cn1.
What is the InChIKey of 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole?
The InChIKey is QAZKDVMTQGDQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-2-15-7-11(6-14-15)19-8-9-3-4-10(16(17)18)5-12(9)13/h3-7H,2,8H2,1H3.
What are the key properties of 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole?
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole has a molecular weight of 326.15 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole is sourced from PubChem (CID 116804773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).