6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C22H17N5O2 — CID 118137064

IUPAC6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2nc3n[nH]c(C)c3c(-c3ccc([N+](=O)[O-])cc3)c2C#N)c(C)c1
InChIInChI=1S/C22H17N5O2/c1-12-4-9-17(13(2)10-12)21-18(11-23)20(19-14(3)25-26-22(19)24-21)15-5-7-16(8-6-15)27(28)29/h4-10H,1-3H3,(H,24,25,26)
InChIKeyVIKMYAHMXRNJKX-UHFFFAOYSA-N
MW383.41 g/mol
LogP5.00
Rot. Bonds3

About 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 118137064) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID118137064
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC Name6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1ccc(-c2nc3n[nH]c(C)c3c(-c3ccc([N+](=O)[O-])cc3)c2C#N)c(C)c1
InChIInChI=1S/C22H17N5O2/c1-12-4-9-17(13(2)10-12)21-18(11-23)20(19-14(3)25-26-22(19)24-21)15-5-7-16(8-6-15)27(28)29/h4-10H,1-3H3,(H,24,25,26)
InChIKeyVIKMYAHMXRNJKX-UHFFFAOYSA-N
XLogP5.00
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 54752600
6-(2-fluoro-4-nitrophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160983720
6-(4-hydroxy-2-methylphenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162305633
3-methyl-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530624
6-(2-fluoro-4-hydroxyphenyl)-3-(4-nitrophenyl)-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 158096616
2-amino-5-methyl-6-(4-methylphenyl)-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 5172953
6-(2,5-difluorophenyl)-3-methyl-4-(4-piperidin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 160615693
6-(4-amino-2-fluorophenyl)-3-methyl-4-(4-piperazin-1-ylphenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile;hydrochloride
CID 162305514
4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 71453186
4-methyl-6-(4-nitrophenyl)pyridine-2-carbonitrile
CID 20537539
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 118137064) is 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is Cc1ccc(-c2nc3n[nH]c(C)c3c(-c3ccc([N+](=O)[O-])cc3)c2C#N)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is VIKMYAHMXRNJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O2/c1-12-4-9-17(13(2)10-12)21-18(11-23)20(19-14(3)25-26-22(19)24-21)15-5-7-16(8-6-15)27(28)29/h4-10H,1-3H3,(H,24,25,26).
What are the key properties of 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 383.41 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 118137064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).