5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

C9H11F3N2O — CID 22493551

IUPAC5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-6(2)8-3-7(4-15)13-14(8)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyFHRZPDMXTHDHSL-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.38
Rot. Bonds3

About 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde

5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (PubChem CID 22493551) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
PubChem CID22493551
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
SMILESCC(C)c1cc(C=O)nn1CC(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-6(2)8-3-7(4-15)13-14(8)5-9(10,11)12/h3-4,6H,5H2,1-2H3
InChIKeyFHRZPDMXTHDHSL-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The IUPAC name of 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde (CID 22493551) is 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The canonical SMILES for 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is CC(C)c1cc(C=O)nn1CC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
The InChIKey is FHRZPDMXTHDHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-6(2)8-3-7(4-15)13-14(8)5-9(10,11)12/h3-4,6H,5H2,1-2H3.
What are the key properties of 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde?
5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde has a molecular weight of 220.19 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 22493551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).