4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole

C5H4BrF2N3O2 — CID 61192381

IUPAC4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC(F)F)cc1Br
InChIInChI=1S/C5H4BrF2N3O2/c6-3-1-10(2-4(7)8)9-5(3)11(12)13/h1,4H,2H2
InChIKeyYVXUXMKMKJXEAL-UHFFFAOYSA-N
MW256.01 g/mol
LogP1.82
Rot. Bonds3

About 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole

4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole (PubChem CID 61192381) has the molecular formula C5H4BrF2N3O2 and a molecular weight of 256.01 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole
PubChem CID61192381
Molecular FormulaC5H4BrF2N3O2
Molecular Weight256.01 g/mol
Exact Mass254.95
IUPAC Name4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(CC(F)F)cc1Br
InChIInChI=1S/C5H4BrF2N3O2/c6-3-1-10(2-4(7)8)9-5(3)11(12)13/h1,4H,2H2
InChIKeyYVXUXMKMKJXEAL-UHFFFAOYSA-N
XLogP1.82
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.01
LogP ≤ 51.82
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-(2,2-difluoroethyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole (CID 61192381) is 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole is O=[N+]([O-])c1nn(CC(F)F)cc1Br.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole?
The InChIKey is YVXUXMKMKJXEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF2N3O2/c6-3-1-10(2-4(7)8)9-5(3)11(12)13/h1,4H,2H2.
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole?
4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole has a molecular weight of 256.01 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)-3-nitropyrazole is sourced from PubChem (CID 61192381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).