4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole

C12H10BrClFN3O3 — CID 60796870

IUPAC4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrClFN3O3/c1-6-8(12(14)17(2)16-6)5-21-11-9(13)3-7(15)4-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyWMXOKOUHAUHZNI-UHFFFAOYSA-N
MW378.59 g/mol
LogP3.77
Rot. Bonds4

About 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole

4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole (PubChem CID 60796870) has the molecular formula C12H10BrClFN3O3 and a molecular weight of 378.59 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole
PubChem CID60796870
Molecular FormulaC12H10BrClFN3O3
Molecular Weight378.59 g/mol
Exact Mass376.96
IUPAC Name4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole
SMILESCc1nn(C)c(Cl)c1COc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrClFN3O3/c1-6-8(12(14)17(2)16-6)5-21-11-9(13)3-7(15)4-10(11)18(19)20/h3-4H,5H2,1-2H3
InChIKeyWMXOKOUHAUHZNI-UHFFFAOYSA-N
XLogP3.77
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole?
The IUPAC name of 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole (CID 60796870) is 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole?
The canonical SMILES for 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole is Cc1nn(C)c(Cl)c1COc1c(Br)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole?
The InChIKey is WMXOKOUHAUHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFN3O3/c1-6-8(12(14)17(2)16-6)5-21-11-9(13)3-7(15)4-10(11)18(19)20/h3-4H,5H2,1-2H3.
What are the key properties of 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole?
4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole has a molecular weight of 378.59 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-5-chloro-1,3-dimethylpyrazole is sourced from PubChem (CID 60796870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).