dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate

C16H13N3O4 — CID 10041105

IUPACdimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
SMILESCOC(=O)c1cc2cnn(-c3ccccc3)c2nc1C(=O)OC
InChIInChI=1S/C16H13N3O4/c1-22-15(20)12-8-10-9-17-19(11-6-4-3-5-7-11)14(10)18-13(12)16(21)23-2/h3-9H,1-2H3
InChIKeyTVTBASIUAOHLOY-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.99
Rot. Bonds3

About dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate

dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate (PubChem CID 10041105) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
PubChem CID10041105
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namedimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate
SMILESCOC(=O)c1cc2cnn(-c3ccccc3)c2nc1C(=O)OC
InChIInChI=1S/C16H13N3O4/c1-22-15(20)12-8-10-9-17-19(11-6-4-3-5-7-11)14(10)18-13(12)16(21)23-2/h3-9H,1-2H3
InChIKeyTVTBASIUAOHLOY-UHFFFAOYSA-N
XLogP1.99
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 1-(4-fluorophenyl)-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247950
methyl 5-[(Z)-hydroxyiminomethyl]-1-phenylpyrazole-4-carboxylate
CID 135781475
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
methyl 1-(4-fluorophenyl)-6-propan-2-ylindazole-5-carboxylate
CID 67005486
dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
methyl 2-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]benzoate
CID 1211357
methyl 5-(2-formylpyrrol-1-yl)-1-phenylpyrazole-4-carboxylate
CID 4201600
methyl 3-[(5-methyl-1-phenylpyrazol-4-yl)amino]pyridine-4-carboxylate
CID 118969872
methyl 4-methyl-7-oxo-6-phenylpyrazolo[1,5-d][1,2,4]triazine-3-carboxylate
CID 12948803
methyl 5-amino-1-(2-ethylphenyl)pyrazole-4-carboxylate
CID 82365421
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate?
The IUPAC name of dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate (CID 10041105) is dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate is COC(=O)c1cc2cnn(-c3ccccc3)c2nc1C(=O)OC.
What is the InChIKey of dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate?
The InChIKey is TVTBASIUAOHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-22-15(20)12-8-10-9-17-19(11-6-4-3-5-7-11)14(10)18-13(12)16(21)23-2/h3-9H,1-2H3.
What are the key properties of dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate?
dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate has a molecular weight of 311.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenylpyrazolo[3,4-b]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 10041105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).