5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole

C13H14BrN3O3 — CID 103003781

IUPAC5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-16-11(4-6-15-16)5-7-20-13-8-10(9-14)2-3-12(13)17(18)19/h2-4,6,8H,5,7,9H2,1H3
InChIKeyVTUVXHIRUYOLKV-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.84
Rot. Bonds6

About 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole

5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole (PubChem CID 103003781) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
PubChem CID103003781
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1nccc1CCOc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-16-11(4-6-15-16)5-7-20-13-8-10(9-14)2-3-12(13)17(18)19/h2-4,6,8H,5,7,9H2,1H3
InChIKeyVTUVXHIRUYOLKV-UHFFFAOYSA-N
XLogP2.84
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[3-[2-(2-methylpyrazol-3-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999725
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]pyridine
CID 62116788
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
5-[2-[2-(bromomethyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103003791
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003780
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
[5-(bromomethyl)-2-nitrophenyl] acetate
CID 15269470

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole (CID 103003781) is 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole is Cn1nccc1CCOc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
The InChIKey is VTUVXHIRUYOLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-16-11(4-6-15-16)5-7-20-13-8-10(9-14)2-3-12(13)17(18)19/h2-4,6,8H,5,7,9H2,1H3.
What are the key properties of 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole?
5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole has a molecular weight of 340.18 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(bromomethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103003781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).