4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole

C9H5BrFN3O2 — CID 61028818

IUPAC4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1c(F)cccc1-n1cc(Br)cn1
InChIInChI=1S/C9H5BrFN3O2/c10-6-4-12-13(5-6)8-3-1-2-7(11)9(8)14(15)16/h1-5H
InChIKeyKYJFVPLHIXGRBM-UHFFFAOYSA-N
MW286.06 g/mol
LogP2.68
Rot. Bonds2

About 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole

4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole (PubChem CID 61028818) has the molecular formula C9H5BrFN3O2 and a molecular weight of 286.06 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole
PubChem CID61028818
Molecular FormulaC9H5BrFN3O2
Molecular Weight286.06 g/mol
Exact Mass284.95
IUPAC Name4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole
SMILESO=[N+]([O-])c1c(F)cccc1-n1cc(Br)cn1
InChIInChI=1S/C9H5BrFN3O2/c10-6-4-12-13(5-6)8-3-1-2-7(11)9(8)14(15)16/h1-5H
InChIKeyKYJFVPLHIXGRBM-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 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole?
The IUPAC name of 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole (CID 61028818) is 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole is O=[N+]([O-])c1c(F)cccc1-n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole?
The InChIKey is KYJFVPLHIXGRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3O2/c10-6-4-12-13(5-6)8-3-1-2-7(11)9(8)14(15)16/h1-5H.
What are the key properties of 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole?
4-bromo-1-(3-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 4-bromo-1-(3-fluoro-2-nitrophenyl)pyrazole is sourced from PubChem (CID 61028818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).