3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

C7H7F3N2O — CID 19619551

IUPAC3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)(F)F)cc1C=O
InChIInChI=1S/C7H7F3N2O/c1-5-6(3-13)2-12(11-5)4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyXSNKZBNXUKQTEN-UHFFFAOYSA-N
MW192.14 g/mol
LogP1.57
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 19619551) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
PubChem CID19619551
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCc1nn(CC(F)(F)F)cc1C=O
InChIInChI=1S/C7H7F3N2O/c1-5-6(3-13)2-12(11-5)4-7(8,9)10/h2-3H,4H2,1H3
InChIKeyXSNKZBNXUKQTEN-UHFFFAOYSA-N
XLogP1.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 51.57
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 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (CID 19619551) is 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is Cc1nn(CC(F)(F)F)cc1C=O.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is XSNKZBNXUKQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c1-5-6(3-13)2-12(11-5)4-7(8,9)10/h2-3H,4H2,1H3.
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 192.14 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 19619551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).