4-bromo-3-nitro-1-phenylpyrazole

C9H6BrN3O2 — CID 17065405

IUPAC4-bromo-3-nitro-1-phenylpyrazole
SMILESO=[N+]([O-])c1nn(-c2ccccc2)cc1Br
InChIInChI=1S/C9H6BrN3O2/c10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7/h1-6H
InChIKeyHOYHEERQMXDKSO-UHFFFAOYSA-N
MW268.07 g/mol
LogP2.54
Rot. Bonds2

About 4-bromo-3-nitro-1-phenylpyrazole

4-bromo-3-nitro-1-phenylpyrazole (PubChem CID 17065405) has the molecular formula C9H6BrN3O2 and a molecular weight of 268.07 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-phenylpyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-phenylpyrazole
PubChem CID17065405
Molecular FormulaC9H6BrN3O2
Molecular Weight268.07 g/mol
Exact Mass266.96
IUPAC Name4-bromo-3-nitro-1-phenylpyrazole
SMILESO=[N+]([O-])c1nn(-c2ccccc2)cc1Br
InChIInChI=1S/C9H6BrN3O2/c10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7/h1-6H
InChIKeyHOYHEERQMXDKSO-UHFFFAOYSA-N
XLogP2.54
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.07
LogP ≤ 52.54
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-3-nitro-1-phenylpyrazole?
The IUPAC name of 4-bromo-3-nitro-1-phenylpyrazole (CID 17065405) is 4-bromo-3-nitro-1-phenylpyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-phenylpyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-phenylpyrazole is O=[N+]([O-])c1nn(-c2ccccc2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-phenylpyrazole?
The InChIKey is HOYHEERQMXDKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O2/c10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 4-bromo-3-nitro-1-phenylpyrazole?
4-bromo-3-nitro-1-phenylpyrazole has a molecular weight of 268.07 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-phenylpyrazole is sourced from PubChem (CID 17065405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).