2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde

C12H9F3N2O — CID 125484858

IUPAC2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
SMILESO=CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)11-8-9(6-7-18)16-17(11)10-4-2-1-3-5-10/h1-5,7-8H,6H2
InChIKeyCKESNEGWNYXXMR-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.63
Rot. Bonds3

About 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde

2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde (PubChem CID 125484858) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
PubChem CID125484858
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde
SMILESO=CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)11-8-9(6-7-18)16-17(11)10-4-2-1-3-5-10/h1-5,7-8H,6H2
InChIKeyCKESNEGWNYXXMR-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 4962243
3-Methyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole
CID 14668995
5-Methyl-1-phenyl-3-(trifluoromethyl)pyrazole
CID 2782549
1-(2,4-difluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 24694840
1-(3-Fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 39243789
(2-oxoethyl)-N-phenyl-pyrazole
CID 86021167
3-Ethyl-1-phenyl-5-(trifluoromethyl)-1H-pyrazole
CID 17758961
5-fluoro-1-phenyl-3-trifluoromethyl-1H-pyrazole-4-carboaldehyde
CID 17862886
5-Fluoro-3-methyl-1-phenylpyrazole-4-carbaldehyde
CID 18413343
4-(3,5-Bis-trifluoromethyl-pyrazol-1-yl)-benzaldehyde
CID 18449038
4-(3-Methyl-5-trifluoromethyl-pyrazol-1-yl)-benzaldehyde
CID 18449041
1-(4'-Isocyanatophenyl)-3,5-bis(trifluoromethyl)pyrazole
CID 18677138

Frequently Asked Questions

What is the IUPAC name of 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde (CID 125484858) is 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde is O=CCc1cc(C(F)(F)F)n(-c2ccccc2)n1.
What is the InChIKey of 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
The InChIKey is CKESNEGWNYXXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)11-8-9(6-7-18)16-17(11)10-4-2-1-3-5-10/h1-5,7-8H,6H2.
What are the key properties of 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde?
2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde has a molecular weight of 254.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 125484858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).