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

C11H10BrN3O3 — CID 114382709

IUPAC4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
SMILESCn1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H10BrN3O3/c1-14-6-10(5-13-14)18-7-8-2-3-9(12)4-11(8)15(16)17/h2-6H,7H2,1H3
InChIKeyXKGCOUQXGGHMJO-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.67
Rot. Bonds4

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

4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole (PubChem CID 114382709) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
PubChem CID114382709
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole
SMILESCn1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H10BrN3O3/c1-14-6-10(5-13-14)18-7-8-2-3-9(12)4-11(8)15(16)17/h2-6H,7H2,1H3
InChIKeyXKGCOUQXGGHMJO-UHFFFAOYSA-N
XLogP2.67
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.67
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-propan-2-ylpyrazole
CID 114382712
4-bromo-1-[(4-iodophenoxy)methyl]-2-nitrobenzene
CID 114381630
1-bromo-4-[(4-bromo-2-nitrophenyl)methoxy]-2-fluorobenzene
CID 114381636
4-bromo-1-[[4-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381869
4-bromo-1-[[3-(chloromethyl)phenoxy]methyl]-2-nitrobenzene
CID 114381870
4-[(2,4-difluorophenyl)methoxy]-1-methylpyrazole
CID 116794247
2-[(4-bromo-2-nitrophenyl)methoxy]-1-fluoro-4-methylbenzene
CID 114382699
1-[(4-bromo-2-nitrophenyl)methoxy]-4-fluoro-2-methylbenzene
CID 114382705
2-(bromomethyl)-3-[(4-bromo-2-nitrophenyl)methoxy]-6-methylpyridine
CID 114381887
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole?
The IUPAC name of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole (CID 114382709) is 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole.
What is the SMILES notation for 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole?
The canonical SMILES for 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole is Cn1cc(OCc2ccc(Br)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole?
The InChIKey is XKGCOUQXGGHMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-14-6-10(5-13-14)18-7-8-2-3-9(12)4-11(8)15(16)17/h2-6H,7H2,1H3.
What are the key properties of 4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole?
4-[(4-bromo-2-nitrophenyl)methoxy]-1-methylpyrazole has a molecular weight of 312.12 g/mol, XLogP of 2.67, 4 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-methylpyrazole is sourced from PubChem (CID 114382709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).