2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C11H9F3N4O — CID 86612644

IUPAC2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc(C=O)n1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)3-2-10(6-15,7-16)8-18-4-1-9(5-19)17-18/h1,4-5H,2-3,8H2
InChIKeyUKYWJXKQDKRHFJ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.07
Rot. Bonds5

About 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 86612644) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID86612644
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCC(F)(F)F)Cn1ccc(C=O)n1
InChIInChI=1S/C11H9F3N4O/c12-11(13,14)3-2-10(6-15,7-16)8-18-4-1-9(5-19)17-18/h1,4-5H,2-3,8H2
InChIKeyUKYWJXKQDKRHFJ-UHFFFAOYSA-N
XLogP2.07
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile 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-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 86612644) is 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCC(F)(F)F)Cn1ccc(C=O)n1.
What is the InChIKey of 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is UKYWJXKQDKRHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c12-11(13,14)3-2-10(6-15,7-16)8-18-4-1-9(5-19)17-18/h1,4-5H,2-3,8H2.
What are the key properties of 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 270.21 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formylpyrazol-1-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 86612644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).