4-bromo-1-(difluoromethyl)-3-nitropyrazole

C4H2BrF2N3O2 — CID 61175677

IUPAC4-bromo-1-(difluoromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(C(F)F)cc1Br
InChIInChI=1S/C4H2BrF2N3O2/c5-2-1-9(4(6)7)8-3(2)10(11)12/h1,4H
InChIKeyVCDNIGDXPBEUQO-UHFFFAOYSA-N
MW241.98 g/mol
LogP1.95
Rot. Bonds2

About 4-bromo-1-(difluoromethyl)-3-nitropyrazole

4-bromo-1-(difluoromethyl)-3-nitropyrazole (PubChem CID 61175677) has the molecular formula C4H2BrF2N3O2 and a molecular weight of 241.98 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethyl)-3-nitropyrazole.

Molecular Properties

Compound Name4-bromo-1-(difluoromethyl)-3-nitropyrazole
PubChem CID61175677
Molecular FormulaC4H2BrF2N3O2
Molecular Weight241.98 g/mol
Exact Mass240.93
IUPAC Name4-bromo-1-(difluoromethyl)-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(C(F)F)cc1Br
InChIInChI=1S/C4H2BrF2N3O2/c5-2-1-9(4(6)7)8-3(2)10(11)12/h1,4H
InChIKeyVCDNIGDXPBEUQO-UHFFFAOYSA-N
XLogP1.95
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.98
LogP ≤ 51.95
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'}

Analyze 4-bromo-1-(difluoromethyl)-3-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(difluoromethyl)-3-nitropyrazole?
The IUPAC name of 4-bromo-1-(difluoromethyl)-3-nitropyrazole (CID 61175677) is 4-bromo-1-(difluoromethyl)-3-nitropyrazole.
What is the SMILES notation for 4-bromo-1-(difluoromethyl)-3-nitropyrazole?
The canonical SMILES for 4-bromo-1-(difluoromethyl)-3-nitropyrazole is O=[N+]([O-])c1nn(C(F)F)cc1Br.
What is the InChIKey of 4-bromo-1-(difluoromethyl)-3-nitropyrazole?
The InChIKey is VCDNIGDXPBEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF2N3O2/c5-2-1-9(4(6)7)8-3(2)10(11)12/h1,4H.
What are the key properties of 4-bromo-1-(difluoromethyl)-3-nitropyrazole?
4-bromo-1-(difluoromethyl)-3-nitropyrazole has a molecular weight of 241.98 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethyl)-3-nitropyrazole is sourced from PubChem (CID 61175677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).