3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile

C11H9F3N4O — CID 135495515

IUPAC3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C11H9F3N4O/c1-6-9-7(11(12,13)14)5-8(19)16-10(9)18(17-6)4-2-3-15/h5H,2,4H2,1H3,(H,16,19)
InChIKeyWJDQTSZFHZXTHX-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.97
Rot. Bonds2

About 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile

3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile (PubChem CID 135495515) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile
PubChem CID135495515
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12
InChIInChI=1S/C11H9F3N4O/c1-6-9-7(11(12,13)14)5-8(19)16-10(9)18(17-6)4-2-3-15/h5H,2,4H2,1H3,(H,16,19)
InChIKeyWJDQTSZFHZXTHX-UHFFFAOYSA-N
XLogP1.97
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile?
The IUPAC name of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile (CID 135495515) is 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile is Cc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12.
What is the InChIKey of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile?
The InChIKey is WJDQTSZFHZXTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-6-9-7(11(12,13)14)5-8(19)16-10(9)18(17-6)4-2-3-15/h5H,2,4H2,1H3,(H,16,19).
What are the key properties of 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile?
3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile has a molecular weight of 270.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-6-oxo-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-1-yl]propanenitrile is sourced from PubChem (CID 135495515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).