2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

C15H19F3N4 — CID 89006239

IUPAC2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(c1cnn(C(C)(C)C)c1)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H19F3N4/c1-11(12-7-21-22(8-12)13(2,3)4)14(9-19,10-20)5-6-15(16,17)18/h7-8,11H,5-6H2,1-4H3
InChIKeyASTNCSBFXHELLL-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.12
Rot. Bonds4

About 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile

2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006239) has the molecular formula C15H19F3N4 and a molecular weight of 312.34 g/mol. Its IUPAC name is 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006239
Molecular FormulaC15H19F3N4
Molecular Weight312.34 g/mol
Exact Mass312.16
IUPAC Name2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(c1cnn(C(C)(C)C)c1)C(C#N)(C#N)CCC(F)(F)F
InChIInChI=1S/C15H19F3N4/c1-11(12-7-21-22(8-12)13(2,3)4)14(9-19,10-20)5-6-15(16,17)18/h7-8,11H,5-6H2,1-4H3
InChIKeyASTNCSBFXHELLL-UHFFFAOYSA-N
XLogP4.12
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006239) is 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(c1cnn(C(C)(C)C)c1)C(C#N)(C#N)CCC(F)(F)F.
What is the InChIKey of 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is ASTNCSBFXHELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4/c1-11(12-7-21-22(8-12)13(2,3)4)14(9-19,10-20)5-6-15(16,17)18/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 312.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-tert-butylpyrazol-4-yl)ethyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).