1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

C15H15F3N2O — CID 43324225

IUPAC1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H15F3N2O/c1-14(2,3)20-8-10(9-21)13(19-20)11-6-4-5-7-12(11)15(16,17)18/h4-9H,1-3H3
InChIKeyHCMBOMBLCSNQJM-UHFFFAOYSA-N
MW296.29 g/mol
LogP4.14
Rot. Bonds2

About 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde

1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (PubChem CID 43324225) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
PubChem CID43324225
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)n1cc(C=O)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C15H15F3N2O/c1-14(2,3)20-8-10(9-21)13(19-20)11-6-4-5-7-12(11)15(16,17)18/h4-9H,1-3H3
InChIKeyHCMBOMBLCSNQJM-UHFFFAOYSA-N
XLogP4.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-[2-(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

Related Compounds

4-[2-(trifluoromethyl)phenyl]pyrimidine-5-carbaldehyde
CID 118818673
1-tert-butyl-3-(2,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
CID 43324230
1-tert-butyl-3-[4-(difluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 43328099
1-tert-butyl-3-(4-propylphenyl)pyrazole-4-carbaldehyde
CID 43324205
1,3-ditert-butylpyrazole-4-carbaldehyde
CID 43141241
1-tert-butyl-3-[4-(2-methylpropyl)phenyl]pyrazole-4-carbaldehyde
CID 43324213
1-tert-butyl-3-[4-[ethyl(methyl)amino]phenyl]pyrazole-4-carbaldehyde
CID 79827120
8-methyl-2-[2-(trifluoromethyl)phenyl]-7,8-dihydroquinoline-3-carbaldehyde
CID 162545581
5-chloro-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbaldehyde
CID 131866781
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
5-fluoro-2-[2-(trifluoromethyl)phenyl]pyridine-4-carbaldehyde
CID 133089617
3-(2-bromophenyl)-1-methylpyrazole-4-carbaldehyde
CID 43141306

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde (CID 43324225) is 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is CC(C)(C)n1cc(C=O)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
The InChIKey is HCMBOMBLCSNQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c1-14(2,3)20-8-10(9-21)13(19-20)11-6-4-5-7-12(11)15(16,17)18/h4-9H,1-3H3.
What are the key properties of 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde?
1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde has a molecular weight of 296.29 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(trifluoromethyl)phenyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 43324225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).