5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C8H9F3N2O2 — CID 143491921

IUPAC5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCOc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7-5(4-14)6(8(9,10)11)12-13(7)2/h4H,3H2,1-2H3
InChIKeySGTKTUAZBBSMSC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.65
Rot. Bonds3

About 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde

5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 143491921) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID143491921
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESCCOc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C8H9F3N2O2/c1-3-15-7-5(4-14)6(8(9,10)11)12-13(7)2/h4H,3H2,1-2H3
InChIKeySGTKTUAZBBSMSC-UHFFFAOYSA-N
XLogP1.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 143491921) is 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is CCOc1c(C=O)c(C(F)(F)F)nn1C.
What is the InChIKey of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is SGTKTUAZBBSMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-15-7-5(4-14)6(8(9,10)11)12-13(7)2/h4H,3H2,1-2H3.
What are the key properties of 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 143491921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).