4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C26H20N4 — CID 135548155

IUPAC4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(c3ccccc3)Nc3n[nH]c(-c4ccccc4)c32)cc1
InChIInChI=1S/C26H20N4/c1-17-12-14-18(15-13-17)22-21(16-27)24(19-8-4-2-5-9-19)28-26-23(22)25(29-30-26)20-10-6-3-7-11-20/h2-15,22H,1H3,(H2,28,29,30)
InChIKeyPIMYBXGUNJMSLA-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.88
Rot. Bonds3

About 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 135548155) has the molecular formula C26H20N4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID135548155
Molecular FormulaC26H20N4
Molecular Weight388.47 g/mol
Exact Mass388.17
IUPAC Name4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(c3ccccc3)Nc3n[nH]c(-c4ccccc4)c32)cc1
InChIInChI=1S/C26H20N4/c1-17-12-14-18(15-13-17)22-21(16-27)24(19-8-4-2-5-9-19)28-26-23(22)25(29-30-26)20-10-6-3-7-11-20/h2-15,22H,1H3,(H2,28,29,30)
InChIKeyPIMYBXGUNJMSLA-UHFFFAOYSA-N
XLogP5.88
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 135548155) is 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is Cc1ccc(C2C(C#N)=C(c3ccccc3)Nc3n[nH]c(-c4ccccc4)c32)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is PIMYBXGUNJMSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4/c1-17-12-14-18(15-13-17)22-21(16-27)24(19-8-4-2-5-9-19)28-26-23(22)25(29-30-26)20-10-6-3-7-11-20/h2-15,22H,1H3,(H2,28,29,30).
What are the key properties of 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 5.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3,6-diphenyl-4,7-dihydro-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135548155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).