1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole

C13H14BrN3O3 — CID 2110670

IUPAC1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-9-13(17(18)19)10(2)16(15-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyPSNHKVLSIUOVMZ-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.25
Rot. Bonds5

About 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole (PubChem CID 2110670) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
PubChem CID2110670
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
SMILESCc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H14BrN3O3/c1-9-13(17(18)19)10(2)16(15-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3
InChIKeyPSNHKVLSIUOVMZ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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

1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-1H-pyrazole
CID 974482
1-[2-(2-Chlorophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 4793944
4-nitro-1,3-dimethyl-5-phenoxy-1H-pyrazole
CID 1214828
2-(4-Bromophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 2418504
1-[2-(3-Bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 2089510
1-[2-(3-Chlorophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 18074730
5-(2-Bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
CID 43554100
5-(4-Fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 2807349
1-((2,4-Difluorophenoxy)methyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 7018635
2-(4-Fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
2-(2-Fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869286
2-(4-bromo-2-fluorophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 9354045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole (CID 2110670) is 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole is Cc1nn(CCOc2ccc(Br)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole?
The InChIKey is PSNHKVLSIUOVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-9-13(17(18)19)10(2)16(15-9)7-8-20-12-5-3-11(14)4-6-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole?
1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole has a molecular weight of 340.18 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 2110670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).