5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile

C27H20N6 — CID 44595762

IUPAC5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncc(C#N)c4)ccc3ncc21
InChIInChI=1S/C27H20N6/c1-27(2,16-29)21-7-4-18(5-8-21)26-25-22-11-19(20-10-17(12-28)13-30-14-20)6-9-23(22)31-15-24(25)33(3)32-26/h4-11,13-15H,1-3H3
InChIKeyGSNOPARYNKGAHM-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.52
Rot. Bonds3

About 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile

5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile (PubChem CID 44595762) has the molecular formula C27H20N6 and a molecular weight of 428.50 g/mol. Its IUPAC name is 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile
PubChem CID44595762
Molecular FormulaC27H20N6
Molecular Weight428.50 g/mol
Exact Mass428.17
IUPAC Name5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile
SMILESCn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncc(C#N)c4)ccc3ncc21
InChIInChI=1S/C27H20N6/c1-27(2,16-29)21-7-4-18(5-8-21)26-25-22-11-19(20-10-17(12-28)13-30-14-20)6-9-23(22)31-15-24(25)33(3)32-26/h4-11,13-15H,1-3H3
InChIKeyGSNOPARYNKGAHM-UHFFFAOYSA-N
XLogP5.52
TPSA91.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile (CID 44595762) is 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile is Cn1nc(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cncc(C#N)c4)ccc3ncc21.
What is the InChIKey of 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile?
The InChIKey is GSNOPARYNKGAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6/c1-27(2,16-29)21-7-4-18(5-8-21)26-25-22-11-19(20-10-17(12-28)13-30-14-20)6-9-23(22)31-15-24(25)33(3)32-26/h4-11,13-15H,1-3H3.
What are the key properties of 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile?
5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile has a molecular weight of 428.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(2-cyanopropan-2-yl)phenyl]-3-methylpyrazolo[3,4-c]quinolin-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 44595762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).