4-bromo-1-cyclopropyl-3-nitropyrazole

C6H6BrN3O2 — CID 170903667

IUPAC4-bromo-1-cyclopropyl-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(C2CC2)cc1Br
InChIInChI=1S/C6H6BrN3O2/c7-5-3-9(4-1-2-4)8-6(5)10(11)12/h3-4H,1-2H2
InChIKeyITUCUJXSOOJPAP-UHFFFAOYSA-N
MW232.04 g/mol
LogP1.89
Rot. Bonds2

About 4-bromo-1-cyclopropyl-3-nitropyrazole

4-bromo-1-cyclopropyl-3-nitropyrazole (PubChem CID 170903667) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is 4-bromo-1-cyclopropyl-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-cyclopropyl-3-nitropyrazole
PubChem CID170903667
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name4-bromo-1-cyclopropyl-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(C2CC2)cc1Br
InChIInChI=1S/C6H6BrN3O2/c7-5-3-9(4-1-2-4)8-6(5)10(11)12/h3-4H,1-2H2
InChIKeyITUCUJXSOOJPAP-UHFFFAOYSA-N
XLogP1.89
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 51.89
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-cyclopropyl-3-nitropyrazole?
The IUPAC name of 4-bromo-1-cyclopropyl-3-nitropyrazole (CID 170903667) is 4-bromo-1-cyclopropyl-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-cyclopropyl-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-cyclopropyl-3-nitropyrazole is O=[N+]([O-])c1nn(C2CC2)cc1Br.
What is the InChIKey of 4-bromo-1-cyclopropyl-3-nitropyrazole?
The InChIKey is ITUCUJXSOOJPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c7-5-3-9(4-1-2-4)8-6(5)10(11)12/h3-4H,1-2H2.
What are the key properties of 4-bromo-1-cyclopropyl-3-nitropyrazole?
4-bromo-1-cyclopropyl-3-nitropyrazole has a molecular weight of 232.04 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclopropyl-3-nitropyrazole is sourced from PubChem (CID 170903667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).