2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile

C11H9F3N4 — CID 87350509

IUPAC2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile
SMILESC=CCC(C(C#N)C#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4/c1-2-3-9(8(6-15)7-16)18-5-4-10(17-18)11(12,13)14/h2,4-5,8-9H,1,3H2
InChIKeyYGYSZBABAXXLDI-UHFFFAOYSA-N
MW254.22 g/mol
LogP2.68
Rot. Bonds4

About 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile

2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile (PubChem CID 87350509) has the molecular formula C11H9F3N4 and a molecular weight of 254.22 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile
PubChem CID87350509
Molecular FormulaC11H9F3N4
Molecular Weight254.22 g/mol
Exact Mass254.08
IUPAC Name2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile
SMILESC=CCC(C(C#N)C#N)n1ccc(C(F)(F)F)n1
InChIInChI=1S/C11H9F3N4/c1-2-3-9(8(6-15)7-16)18-5-4-10(17-18)11(12,13)14/h2,4-5,8-9H,1,3H2
InChIKeyYGYSZBABAXXLDI-UHFFFAOYSA-N
XLogP2.68
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile?
The IUPAC name of 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile (CID 87350509) is 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile is C=CCC(C(C#N)C#N)n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile?
The InChIKey is YGYSZBABAXXLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4/c1-2-3-9(8(6-15)7-16)18-5-4-10(17-18)11(12,13)14/h2,4-5,8-9H,1,3H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile?
2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile has a molecular weight of 254.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)pyrazol-1-yl]but-3-enyl]propanedinitrile is sourced from PubChem (CID 87350509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).