1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde

C8H9F3N2O2 — CID 14998085

IUPAC1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCC(F)(F)F)c1C=O
InChIInChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(13(2)12-5)15-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyIDUSRUSDBWEITC-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.48
Rot. Bonds3

About 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (PubChem CID 14998085) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
PubChem CID14998085
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCC(F)(F)F)c1C=O
InChIInChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(13(2)12-5)15-4-8(9,10)11/h3H,4H2,1-2H3
InChIKeyIDUSRUSDBWEITC-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
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 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde (CID 14998085) is 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is Cc1nn(C)c(OCC(F)(F)F)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
The InChIKey is IDUSRUSDBWEITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(13(2)12-5)15-4-8(9,10)11/h3H,4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 14998085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).