3-bromo-3-(difluoromethyl)pyrazole

C4H3BrF2N2 — CID 155213373

IUPAC3-bromo-3-(difluoromethyl)pyrazole
SMILESFC(F)C1(Br)C=CN=N1
InChIInChI=1S/C4H3BrF2N2/c5-4(3(6)7)1-2-8-9-4/h1-3H
InChIKeyVUCNKHRONNQWPN-UHFFFAOYSA-N
MW196.98 g/mol
LogP2.32
Rot. Bonds1

About 3-bromo-3-(difluoromethyl)pyrazole

3-bromo-3-(difluoromethyl)pyrazole (PubChem CID 155213373) has the molecular formula C4H3BrF2N2 and a molecular weight of 196.98 g/mol. Its IUPAC name is 3-bromo-3-(difluoromethyl)pyrazole.

Molecular Properties

Compound Name3-bromo-3-(difluoromethyl)pyrazole
PubChem CID155213373
Molecular FormulaC4H3BrF2N2
Molecular Weight196.98 g/mol
Exact Mass195.94
IUPAC Name3-bromo-3-(difluoromethyl)pyrazole
SMILESFC(F)C1(Br)C=CN=N1
InChIInChI=1S/C4H3BrF2N2/c5-4(3(6)7)1-2-8-9-4/h1-3H
InChIKeyVUCNKHRONNQWPN-UHFFFAOYSA-N
XLogP2.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.98
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 3-bromo-3-(difluoromethyl)pyrazole 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 3-bromo-3-(difluoromethyl)pyrazole?
The IUPAC name of 3-bromo-3-(difluoromethyl)pyrazole (CID 155213373) is 3-bromo-3-(difluoromethyl)pyrazole.
What is the SMILES notation for 3-bromo-3-(difluoromethyl)pyrazole?
The canonical SMILES for 3-bromo-3-(difluoromethyl)pyrazole is FC(F)C1(Br)C=CN=N1.
What is the InChIKey of 3-bromo-3-(difluoromethyl)pyrazole?
The InChIKey is VUCNKHRONNQWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BrF2N2/c5-4(3(6)7)1-2-8-9-4/h1-3H.
What are the key properties of 3-bromo-3-(difluoromethyl)pyrazole?
3-bromo-3-(difluoromethyl)pyrazole has a molecular weight of 196.98 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(difluoromethyl)pyrazole is sourced from PubChem (CID 155213373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).