2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

C25H19N5O — CID 58412517

IUPAC2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(=O)[nH]c5)cc4c23)cc1
InChIInChI=1S/C25H19N5O/c1-25(2,14-26)18-7-3-15(4-8-18)24-23-19-11-16(17-6-10-22(31)28-12-17)5-9-20(19)27-13-21(23)29-30-24/h3-13H,1-2H3,(H,28,31)(H,29,30)
InChIKeyBPJPUOQDFANDEV-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.93
Rot. Bonds3

About 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412517) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412517
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(=O)[nH]c5)cc4c23)cc1
InChIInChI=1S/C25H19N5O/c1-25(2,14-26)18-7-3-15(4-8-18)24-23-19-11-16(17-6-10-22(31)28-12-17)5-9-20(19)27-13-21(23)29-30-24/h3-13H,1-2H3,(H,28,31)(H,29,30)
InChIKeyBPJPUOQDFANDEV-UHFFFAOYSA-N
XLogP4.93
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412517) is 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is CC(C)(C#N)c1ccc(-c2n[nH]c3cnc4ccc(-c5ccc(=O)[nH]c5)cc4c23)cc1.
What is the InChIKey of 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is BPJPUOQDFANDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O/c1-25(2,14-26)18-7-3-15(4-8-18)24-23-19-11-16(17-6-10-22(31)28-12-17)5-9-20(19)27-13-21(23)29-30-24/h3-13H,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 405.46 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[8-(6-oxo-1H-pyridin-3-yl)-3H-pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).