5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C11H5BrF3N3O3 — CID 19778280

IUPAC5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C11H5BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-5H
InChIKeyYWFNAIZWIVKWSC-UHFFFAOYSA-N
MW364.08 g/mol
LogP3.37
Rot. Bonds3

About 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 19778280) has the molecular formula C11H5BrF3N3O3 and a molecular weight of 364.08 g/mol. Its IUPAC name is 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID19778280
Molecular FormulaC11H5BrF3N3O3
Molecular Weight364.08 g/mol
Exact Mass362.95
IUPAC Name5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br
InChIInChI=1S/C11H5BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-5H
InChIKeyYWFNAIZWIVKWSC-UHFFFAOYSA-N
XLogP3.37
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde 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 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 19778280) is 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is O=Cc1cnn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1Br.
What is the InChIKey of 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is YWFNAIZWIVKWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3N3O3/c12-10-6(5-19)4-16-17(10)8-2-1-7(11(13,14)15)3-9(8)18(20)21/h1-5H.
What are the key properties of 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 364.08 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 19778280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).