3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile

C20H16N4O2 — CID 137045454

IUPAC3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)C(=O)N2
InChIInChI=1S/C20H16N4O2/c1-12-17-18(16(11-21)20(25)22-19(17)24-23-12)13-6-5-9-15(10-13)26-14-7-3-2-4-8-14/h2-10,16,18H,1H3,(H2,22,23,24,25)
InChIKeyWSSMPNRMSPVDCQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.73
Rot. Bonds3

About 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile

3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 137045454) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID137045454
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESCc1[nH]nc2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)C(=O)N2
InChIInChI=1S/C20H16N4O2/c1-12-17-18(16(11-21)20(25)22-19(17)24-23-12)13-6-5-9-15(10-13)26-14-7-3-2-4-8-14/h2-10,16,18H,1H3,(H2,22,23,24,25)
InChIKeyWSSMPNRMSPVDCQ-UHFFFAOYSA-N
XLogP3.73
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile (CID 137045454) is 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile is Cc1[nH]nc2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)C(=O)N2.
What is the InChIKey of 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is WSSMPNRMSPVDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-12-17-18(16(11-21)20(25)22-19(17)24-23-12)13-6-5-9-15(10-13)26-14-7-3-2-4-8-14/h2-10,16,18H,1H3,(H2,22,23,24,25).
What are the key properties of 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile?
3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-oxo-4-(3-phenoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 137045454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).