5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole

C12H11BrFN3O3 — CID 66016157

IUPAC5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(Oc2ccc(F)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN3O3/c1-3-9-11(17(18)19)12(16(2)15-9)20-10-5-4-7(14)6-8(10)13/h4-6H,3H2,1-2H3
InChIKeyHNTPPURUXFIQSO-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.58
Rot. Bonds4

About 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole

5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole (PubChem CID 66016157) has the molecular formula C12H11BrFN3O3 and a molecular weight of 344.14 g/mol. Its IUPAC name is 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
PubChem CID66016157
Molecular FormulaC12H11BrFN3O3
Molecular Weight344.14 g/mol
Exact Mass343.00
IUPAC Name5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(Oc2ccc(F)cc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrFN3O3/c1-3-9-11(17(18)19)12(16(2)15-9)20-10-5-4-7(14)6-8(10)13/h4-6H,3H2,1-2H3
InChIKeyHNTPPURUXFIQSO-UHFFFAOYSA-N
XLogP3.58
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.58
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

5-(3-bromo-5-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole
CID 81332452
5-(2-bromophenoxy)-1-methyl-4-nitro-3-propylpyrazole
CID 66014291
3-ethyl-5-(2-iodophenoxy)-1-methyl-4-nitropyrazole
CID 66016742
5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole
CID 113235255
2-(2-bromo-4-fluorophenoxy)-6-methyl-3-nitropyridine
CID 81133094
5-(2-chloro-4-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
CID 66014073
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)oxyphenyl]ethanol
CID 107709674
2-bromo-4-fluoro-1-(2-nitrophenoxy)benzene
CID 9112165
2-(2-bromo-4-fluorophenoxy)-5-nitropyridine
CID 24507910
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
CID 115551202
4-(2-bromo-4-fluorophenoxy)-3-nitrobenzonitrile
CID 34040057

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole (CID 66016157) is 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole is CCc1nn(C)c(Oc2ccc(F)cc2Br)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole?
The InChIKey is HNTPPURUXFIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O3/c1-3-9-11(17(18)19)12(16(2)15-9)20-10-5-4-7(14)6-8(10)13/h4-6H,3H2,1-2H3.
What are the key properties of 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole?
5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole has a molecular weight of 344.14 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-fluorophenoxy)-3-ethyl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 66016157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).