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

C27H23N5 — CID 58412483

IUPAC2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1ccc(-c2ccc3ncc4c(c(-c5ccc(C(C)(C)C#N)cc5)nn4C)c3c2)cn1
InChIInChI=1S/C27H23N5/c1-17-5-6-20(14-29-17)19-9-12-23-22(13-19)25-24(15-30-23)32(4)31-26(25)18-7-10-21(11-8-18)27(2,3)16-28/h5-15H,1-4H3
InChIKeyXOOUXMCBJFUXIY-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.96
Rot. Bonds3

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

2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (PubChem CID 58412483) has the molecular formula C27H23N5 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
PubChem CID58412483
Molecular FormulaC27H23N5
Molecular Weight417.52 g/mol
Exact Mass417.20
IUPAC Name2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile
SMILESCc1ccc(-c2ccc3ncc4c(c(-c5ccc(C(C)(C)C#N)cc5)nn4C)c3c2)cn1
InChIInChI=1S/C27H23N5/c1-17-5-6-20(14-29-17)19-9-12-23-22(13-19)25-24(15-30-23)32(4)31-26(25)18-7-10-21(11-8-18)27(2,3)16-28/h5-15H,1-4H3
InChIKeyXOOUXMCBJFUXIY-UHFFFAOYSA-N
XLogP5.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile (CID 58412483) is 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is Cc1ccc(-c2ccc3ncc4c(c(-c5ccc(C(C)(C)C#N)cc5)nn4C)c3c2)cn1.
What is the InChIKey of 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
The InChIKey is XOOUXMCBJFUXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5/c1-17-5-6-20(14-29-17)19-9-12-23-22(13-19)25-24(15-30-23)32(4)31-26(25)18-7-10-21(11-8-18)27(2,3)16-28/h5-15H,1-4H3.
What are the key properties of 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile?
2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile has a molecular weight of 417.52 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-methyl-8-(6-methyl-3-pyridinyl)pyrazolo[3,4-c]quinolin-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 58412483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).