ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C22H19N3O3 — CID 167529842

IUPACethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2[nH]n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-3-28-22(27)17-14(2)23-20-19(18(17)15-10-6-4-7-11-15)21(26)25(24-20)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyPXMSUXGQQZWUAW-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.87
Rot. Bonds4

About ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 167529842) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID167529842
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Nameethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2[nH]n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C22H19N3O3/c1-3-28-22(27)17-14(2)23-20-19(18(17)15-10-6-4-7-11-15)21(26)25(24-20)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,24)
InChIKeyPXMSUXGQQZWUAW-UHFFFAOYSA-N
XLogP3.87
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 167529842) is ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2[nH]n(-c3ccccc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PXMSUXGQQZWUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-3-28-22(27)17-14(2)23-20-19(18(17)15-10-6-4-7-11-15)21(26)25(24-20)16-12-8-5-9-13-16/h4-13H,3H2,1-2H3,(H,23,24).
What are the key properties of ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-3-oxo-2,4-diphenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 167529842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).