3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile

C13H19F2N3O2 — CID 154763952

IUPAC3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CCOC(F)F)c(=O)c1CCC#N
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)10-9(5-4-6-16)11(19)18(17-10)7-8-20-12(14)15/h12,17H,4-5,7-8H2,1-3H3
InChIKeyLJDALXKQOODOBH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.17
Rot. Bonds6

About 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile

3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile (PubChem CID 154763952) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile
PubChem CID154763952
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)(C)c1[nH]n(CCOC(F)F)c(=O)c1CCC#N
InChIInChI=1S/C13H19F2N3O2/c1-13(2,3)10-9(5-4-6-16)11(19)18(17-10)7-8-20-12(14)15/h12,17H,4-5,7-8H2,1-3H3
InChIKeyLJDALXKQOODOBH-UHFFFAOYSA-N
XLogP2.17
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-tert-butyl-2-(3-fluoropropyl)-3-oxo-1H-pyrazol-4-yl]propanenitrile
CID 91659913
3-(5-tert-butyl-3-oxo-2-propyl-1H-pyrazol-4-yl)propanenitrile
CID 146084570

Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile (CID 154763952) is 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile is CC(C)(C)c1[nH]n(CCOC(F)F)c(=O)c1CCC#N.
What is the InChIKey of 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is LJDALXKQOODOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-13(2,3)10-9(5-4-6-16)11(19)18(17-10)7-8-20-12(14)15/h12,17H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile?
3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 287.31 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-2-[2-(difluoromethoxy)ethyl]-3-oxo-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 154763952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).