4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole

C10H5BrF3N3O2 — CID 71059384

IUPAC4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESO=[N+]([O-])c1nn(-c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C10H5BrF3N3O2/c11-8-5-16(15-9(8)17(18)19)7-3-1-2-6(4-7)10(12,13)14/h1-5H
InChIKeyPHTLKMOVONURHI-UHFFFAOYSA-N
MW336.07 g/mol
LogP3.56
Rot. Bonds2

About 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole

4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole (PubChem CID 71059384) has the molecular formula C10H5BrF3N3O2 and a molecular weight of 336.07 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole
PubChem CID71059384
Molecular FormulaC10H5BrF3N3O2
Molecular Weight336.07 g/mol
Exact Mass334.95
IUPAC Name4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole
SMILESO=[N+]([O-])c1nn(-c2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C10H5BrF3N3O2/c11-8-5-16(15-9(8)17(18)19)7-3-1-2-6(4-7)10(12,13)14/h1-5H
InChIKeyPHTLKMOVONURHI-UHFFFAOYSA-N
XLogP3.56
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.07
LogP ≤ 53.56
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-3-nitro-1-[3-(trifluoromethyl)phenyl]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 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole (CID 71059384) is 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole is O=[N+]([O-])c1nn(-c2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is PHTLKMOVONURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N3O2/c11-8-5-16(15-9(8)17(18)19)7-3-1-2-6(4-7)10(12,13)14/h1-5H.
What are the key properties of 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole?
4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 336.07 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-[3-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 71059384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).