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

C12H11BrFN3O3 — CID 66011991

IUPAC5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O3/c1-3-16-12(11(17(18)19)7(2)15-16)20-8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3
InChIKeySWVDEZQKXMZIMD-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.81
Rot. Bonds4

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

5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 66011991) has the molecular formula C12H11BrFN3O3 and a molecular weight of 344.14 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID66011991
Molecular FormulaC12H11BrFN3O3
Molecular Weight344.14 g/mol
Exact Mass343.00
IUPAC Name5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(Br)c(F)c1
InChIInChI=1S/C12H11BrFN3O3/c1-3-16-12(11(17(18)19)7(2)15-16)20-8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3
InChIKeySWVDEZQKXMZIMD-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-4-nitropyrazole
CID 2110670
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
5-(2-Bromo-4-methylphenoxy)-1,3-dimethyl-4-nitropyrazole
CID 43554100
5-(4-Fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 2807349
5-(4-Bromo-2-fluorophenoxy)-1,3-dimethylpyrazole
CID 172552718
5-(4-Bromophenoxy)-1-methyl-3,4-dinitropyrazole
CID 125493923
1-((2,4-Difluorophenoxy)methyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 7018635
1-[2-(2-Fluorophenoxy)ethyl]-3,5-dimethyl-4-nitropyrazole
CID 16390262
1-[(4-Fluorophenoxy)methyl]-3,5-dimethyl-4-nitropyrazole
CID 19620185
5-(2-Bromo-4-fluorophenoxy)-1,3-dimethyl-4-nitropyrazole
CID 43554095

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole (CID 66011991) is 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole is CCn1nc(C)c([N+](=O)[O-])c1Oc1ccc(Br)c(F)c1.
What is the InChIKey of 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is SWVDEZQKXMZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O3/c1-3-16-12(11(17(18)19)7(2)15-16)20-8-4-5-9(13)10(14)6-8/h4-6H,3H2,1-2H3.
What are the key properties of 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole?
5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 344.14 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenoxy)-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 66011991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).