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

C8H9F3N2O2 — CID 139675106

IUPAC5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCOc1c(C=O)c(C)nn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(15-2)13(12-5)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyFSXVMFVMVYBFEC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.57
Rot. Bonds3

About 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde

5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (PubChem CID 139675106) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
PubChem CID139675106
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
SMILESCOc1c(C=O)c(C)nn1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(15-2)13(12-5)4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyFSXVMFVMVYBFEC-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
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-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde (CID 139675106) is 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is COc1c(C=O)c(C)nn1CC(F)(F)F.
What is the InChIKey of 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
The InChIKey is FSXVMFVMVYBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(15-2)13(12-5)4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde?
5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 139675106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).