4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole

C13H14BrN3O3 — CID 103003752

IUPAC4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc([N+](=O)[O-])cc2CBr)cn1
InChIInChI=1S/C13H14BrN3O3/c1-16-9-10(8-15-16)4-5-20-13-3-2-12(17(18)19)6-11(13)7-14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeySADYKYZLOYHXSL-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.84
Rot. Bonds6

About 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole

4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole (PubChem CID 103003752) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
PubChem CID103003752
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2ccc([N+](=O)[O-])cc2CBr)cn1
InChIInChI=1S/C13H14BrN3O3/c1-16-9-10(8-15-16)4-5-20-13-3-2-12(17(18)19)6-11(13)7-14/h2-3,6,8-9H,4-5,7H2,1H3
InChIKeySADYKYZLOYHXSL-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

2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-1-methyltriazole
CID 107044072
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003780
2-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
4-[2-[4-(bromomethyl)-2-ethoxyphenoxy]ethyl]-1-methylpyrazole
CID 103003729
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanol
CID 103003530

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole (CID 103003752) is 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole is Cn1cc(CCOc2ccc([N+](=O)[O-])cc2CBr)cn1.
What is the InChIKey of 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole?
The InChIKey is SADYKYZLOYHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-16-9-10(8-15-16)4-5-20-13-3-2-12(17(18)19)6-11(13)7-14/h2-3,6,8-9H,4-5,7H2,1H3.
What are the key properties of 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole?
4-[2-[2-(bromomethyl)-4-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 4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole is sourced from PubChem (CID 103003752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).