4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole

C7H8BrN3O3 — CID 63564772

IUPAC4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole
SMILESO=[N+]([O-])c1nn(C2CCOC2)cc1Br
InChIInChI=1S/C7H8BrN3O3/c8-6-3-10(5-1-2-14-4-5)9-7(6)11(12)13/h3,5H,1-2,4H2
InChIKeySGRYJDUBTYMMDD-UHFFFAOYSA-N
MW262.06 g/mol
LogP1.52
Rot. Bonds2

About 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole

4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole (PubChem CID 63564772) has the molecular formula C7H8BrN3O3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole
PubChem CID63564772
Molecular FormulaC7H8BrN3O3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole
SMILESO=[N+]([O-])c1nn(C2CCOC2)cc1Br
InChIInChI=1S/C7H8BrN3O3/c8-6-3-10(5-1-2-14-4-5)9-7(6)11(12)13/h3,5H,1-2,4H2
InChIKeySGRYJDUBTYMMDD-UHFFFAOYSA-N
XLogP1.52
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 51.52
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-bromo-3-nitro-1-(oxolan-3-yl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole (CID 63564772) is 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole is O=[N+]([O-])c1nn(C2CCOC2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole?
The InChIKey is SGRYJDUBTYMMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3O3/c8-6-3-10(5-1-2-14-4-5)9-7(6)11(12)13/h3,5H,1-2,4H2.
What are the key properties of 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole?
4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole has a molecular weight of 262.06 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-(oxolan-3-yl)pyrazole is sourced from PubChem (CID 63564772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).