1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde

C7H4F6N2O — CID 139674988

IUPAC1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C7H4F6N2O/c8-6(9,10)3-15-5(7(11,12)13)4(2-16)1-14-15/h1-2H,3H2
InChIKeyKPISVLXKCMAMEO-UHFFFAOYSA-N
MW246.11 g/mol
LogP2.28
Rot. Bonds2

About 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde

1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 139674988) has the molecular formula C7H4F6N2O and a molecular weight of 246.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID139674988
Molecular FormulaC7H4F6N2O
Molecular Weight246.11 g/mol
Exact Mass246.02
IUPAC Name1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESO=Cc1cnn(CC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C7H4F6N2O/c8-6(9,10)3-15-5(7(11,12)13)4(2-16)1-14-15/h1-2H,3H2
InChIKeyKPISVLXKCMAMEO-UHFFFAOYSA-N
XLogP2.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 52.28
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-ethylphenyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 82527711
4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-5-carbaldehyde
CID 139675130
4,5-ditert-butyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 154613482
1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 135169863
1-[4-[3-chloro-2-oxo-4-(trifluoromethyl)-1-pyridinyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 167001828
1-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
CID 83414722
1-[(1S)-4-ethyl-3-methylcyclohexyl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
CID 134466425
4,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole;ethane
CID 169218060
1-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazole
CID 59215135
4-amino-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxamide
CID 132586707
4-tert-butyl-5-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157500
5-(difluoromethyl)-4-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 170379612

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 139674988) is 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(CC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is KPISVLXKCMAMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N2O/c8-6(9,10)3-15-5(7(11,12)13)4(2-16)1-14-15/h1-2H,3H2.
What are the key properties of 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 246.11 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139674988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).