1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole

C9H5BrFN3O2 — CID 66109556

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1-n1cccn1
InChIInChI=1S/C9H5BrFN3O2/c10-6-4-9(14(15)16)8(5-7(6)11)13-3-1-2-12-13/h1-5H
InChIKeyUQADFWMBKXQBRF-UHFFFAOYSA-N
MW286.06 g/mol
LogP2.68
Rot. Bonds2

About 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole

1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole (PubChem CID 66109556) has the molecular formula C9H5BrFN3O2 and a molecular weight of 286.06 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole
PubChem CID66109556
Molecular FormulaC9H5BrFN3O2
Molecular Weight286.06 g/mol
Exact Mass284.95
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1-n1cccn1
InChIInChI=1S/C9H5BrFN3O2/c10-6-4-9(14(15)16)8(5-7(6)11)13-3-1-2-12-13/h1-5H
InChIKeyUQADFWMBKXQBRF-UHFFFAOYSA-N
XLogP2.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole (CID 66109556) is 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole is O=[N+]([O-])c1cc(Br)c(F)cc1-n1cccn1.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole?
The InChIKey is UQADFWMBKXQBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3O2/c10-6-4-9(14(15)16)8(5-7(6)11)13-3-1-2-12-13/h1-5H.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole?
1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole has a molecular weight of 286.06 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)pyrazole is sourced from PubChem (CID 66109556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).