4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile

C21H16N4O3 — CID 135513636

IUPAC4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O
InChIInChI=1S/C21H16N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)28-2)15(11-22)21(27)23-20(18)25(24-12)14-6-4-3-5-7-14/h3-10,26H,1-2H3,(H,23,27)
InChIKeyYMXCONZIDIDWFJ-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.28
Rot. Bonds3

About 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile

4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 135513636) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
PubChem CID135513636
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile
SMILESCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O
InChIInChI=1S/C21H16N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)28-2)15(11-22)21(27)23-20(18)25(24-12)14-6-4-3-5-7-14/h3-10,26H,1-2H3,(H,23,27)
InChIKeyYMXCONZIDIDWFJ-UHFFFAOYSA-N
XLogP3.28
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 135513636) is 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
The InChIKey is YMXCONZIDIDWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)28-2)15(11-22)21(27)23-20(18)25(24-12)14-6-4-3-5-7-14/h3-10,26H,1-2H3,(H,23,27).
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile?
4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 372.38 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-3-methyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 135513636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).