2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal

C13H11F4N3O — CID 142565919

IUPAC2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2ncccc2F)n1
InChIInChI=1S/C13H11F4N3O/c1-12(2,7-21)20-6-8(13(15,16)17)10(19-20)11-9(14)4-3-5-18-11/h3-7H,1-2H3
InChIKeyCFAFRGVBBGLEAO-UHFFFAOYSA-N
MW301.24 g/mol
LogP3.04
Rot. Bonds3

About 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal

2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal (PubChem CID 142565919) has the molecular formula C13H11F4N3O and a molecular weight of 301.24 g/mol. Its IUPAC name is 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
PubChem CID142565919
Molecular FormulaC13H11F4N3O
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal
SMILESCC(C)(C=O)n1cc(C(F)(F)F)c(-c2ncccc2F)n1
InChIInChI=1S/C13H11F4N3O/c1-12(2,7-21)20-6-8(13(15,16)17)10(19-20)11-9(14)4-3-5-18-11/h3-7H,1-2H3
InChIKeyCFAFRGVBBGLEAO-UHFFFAOYSA-N
XLogP3.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal 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 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The IUPAC name of 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal (CID 142565919) is 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal.
What is the SMILES notation for 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The canonical SMILES for 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal is CC(C)(C=O)n1cc(C(F)(F)F)c(-c2ncccc2F)n1.
What is the InChIKey of 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
The InChIKey is CFAFRGVBBGLEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O/c1-12(2,7-21)20-6-8(13(15,16)17)10(19-20)11-9(14)4-3-5-18-11/h3-7H,1-2H3.
What are the key properties of 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal?
2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal has a molecular weight of 301.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-2-pyridinyl)-4-(trifluoromethyl)pyrazol-1-yl]-2-methylpropanal is sourced from PubChem (CID 142565919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).