4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole

C13H14BrN3O3 — CID 114382712

IUPAC4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14BrN3O3/c1-9(2)16-7-12(6-15-16)20-8-10-3-4-11(14)5-13(10)17(18)19/h3-7,9H,8H2,1-2H3
InChIKeyKWLCQIFMDLLFOY-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.71
Rot. Bonds5

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

4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole (PubChem CID 114382712) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
PubChem CID114382712
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14BrN3O3/c1-9(2)16-7-12(6-15-16)20-8-10-3-4-11(14)5-13(10)17(18)19/h3-7,9H,8H2,1-2H3
InChIKeyKWLCQIFMDLLFOY-UHFFFAOYSA-N
XLogP3.71
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.71
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

4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
CID 114382709
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
4-[5-bromo-2-(bromomethyl)phenoxy]-1-propan-2-ylpyrazole
CID 107089280
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
3-[(4-bromo-2-nitrophenyl)methoxy]-4-methylbenzonitrile
CID 107663187
4-phenylmethoxy-1-propan-2-ylpyrazole
CID 91900757
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
CID 114381887

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole (CID 114382712) is 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole is CC(C)n1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole?
The InChIKey is KWLCQIFMDLLFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-9(2)16-7-12(6-15-16)20-8-10-3-4-11(14)5-13(10)17(18)19/h3-7,9H,8H2,1-2H3.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole?
4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-nitrophenyl)methoxy]-1-propan-2-ylpyrazole is sourced from PubChem (CID 114382712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).