2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile

C16H14N4 — CID 42634832

IUPAC2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C16H14N4/c1-16(2,10-17)12-5-3-4-11(8-12)13-6-7-18-15-14(13)9-19-20-15/h3-9H,1-2H3,(H,18,19,20)
InChIKeyJXGKWKHETDHDCC-UHFFFAOYSA-N
MW262.32 g/mol
LogP3.43
Rot. Bonds2

About 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile

2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile (PubChem CID 42634832) has the molecular formula C16H14N4 and a molecular weight of 262.32 g/mol. Its IUPAC name is 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile
PubChem CID42634832
Molecular FormulaC16H14N4
Molecular Weight262.32 g/mol
Exact Mass262.12
IUPAC Name2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile
SMILESCC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1
InChIInChI=1S/C16H14N4/c1-16(2,10-17)12-5-3-4-11(8-12)13-6-7-18-15-14(13)9-19-20-15/h3-9H,1-2H3,(H,18,19,20)
InChIKeyJXGKWKHETDHDCC-UHFFFAOYSA-N
XLogP3.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile (CID 42634832) is 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile is CC(C)(C#N)c1cccc(-c2ccnc3[nH]ncc23)c1.
What is the InChIKey of 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile?
The InChIKey is JXGKWKHETDHDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4/c1-16(2,10-17)12-5-3-4-11(8-12)13-6-7-18-15-14(13)9-19-20-15/h3-9H,1-2H3,(H,18,19,20).
What are the key properties of 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile?
2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile has a molecular weight of 262.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]propanenitrile is sourced from PubChem (CID 42634832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).