1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde

C13H11F3N2O — CID 82527711

IUPAC1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-n2ncc(C=O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O/c1-2-9-3-5-11(6-4-9)18-12(13(14,15)16)10(8-19)7-17-18/h3-8H,2H2,1H3
InChIKeyAFVCUJBAPGVBHN-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.27
Rot. Bonds3

About 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde

1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 82527711) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID82527711
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-n2ncc(C=O)c2C(F)(F)F)cc1
InChIInChI=1S/C13H11F3N2O/c1-2-9-3-5-11(6-4-9)18-12(13(14,15)16)10(8-19)7-17-18/h3-8H,2H2,1H3
InChIKeyAFVCUJBAPGVBHN-UHFFFAOYSA-N
XLogP3.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-ethylphenyl)-5-(trifluoromethyl)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

1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 167001828
1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 139674988
4-ethyl-1-(4-ethynylphenyl)-5-(trifluoromethyl)pyrazole
CID 153436157
2-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]ethynyl-trimethylsilane
CID 153436168
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 135169863
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
N-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66442458
2-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]acetic acid
CID 82527752
N-(4-ethylphenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31808268
1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 134466425
[1-(4-ethylphenyl)-5-methylpyrazol-4-yl]methanethiol
CID 82528669

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 82527711) is 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde is CCc1ccc(-n2ncc(C=O)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is AFVCUJBAPGVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-2-9-3-5-11(6-4-9)18-12(13(14,15)16)10(8-19)7-17-18/h3-8H,2H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 268.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82527711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).