1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde

C8H9F3N2O — CID 84734100

IUPAC1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCC(C)n1ncc(C(F)(F)F)c1C=O
InChIInChI=1S/C8H9F3N2O/c1-5(2)13-7(4-14)6(3-12-13)8(9,10)11/h3-5H,1-2H3
InChIKeyVJFORMULKPMFHX-UHFFFAOYSA-N
MW206.17 g/mol
LogP2.30
Rot. Bonds2

About 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde

1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 84734100) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID84734100
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCC(C)n1ncc(C(F)(F)F)c1C=O
InChIInChI=1S/C8H9F3N2O/c1-5(2)13-7(4-14)6(3-12-13)8(9,10)11/h3-5H,1-2H3
InChIKeyVJFORMULKPMFHX-UHFFFAOYSA-N
XLogP2.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 84734100) is 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde is CC(C)n1ncc(C(F)(F)F)c1C=O.
What is the InChIKey of 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is VJFORMULKPMFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-5(2)13-7(4-14)6(3-12-13)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 206.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 84734100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).