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

C14H17F3N4 — CID 89006171

IUPAC2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)n1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C14H17F3N4/c1-12(2,3)21-8-11(7-20-21)6-13(9-18,10-19)4-5-14(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyHPTRILRVARJPDG-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.56
Rot. Bonds4

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

2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 89006171) has the molecular formula C14H17F3N4 and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID89006171
Molecular FormulaC14H17F3N4
Molecular Weight298.31 g/mol
Exact Mass298.14
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESCC(C)(C)n1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1
InChIInChI=1S/C14H17F3N4/c1-12(2,3)21-8-11(7-20-21)6-13(9-18,10-19)4-5-14(15,16)17/h7-8H,4-6H2,1-3H3
InChIKeyHPTRILRVARJPDG-UHFFFAOYSA-N
XLogP3.56
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(1-tert-butylpyrazol-4-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-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 89006171) is 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is CC(C)(C)n1cc(CC(C#N)(C#N)CCC(F)(F)F)cn1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is HPTRILRVARJPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4/c1-12(2,3)21-8-11(7-20-21)6-13(9-18,10-19)4-5-14(15,16)17/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 298.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 89006171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).