(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

C20H21N3O3 — CID 42928941

IUPAC(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)c2ccccc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H21N3O3/c1-12(2)23-19-17(11-21-23)16(10-13(3)22-19)20(25)26-14(4)18(24)15-8-6-5-7-9-15/h5-12,14H,1-4H3
InChIKeyVQPJNYXLCWWQDT-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.75
Rot. Bonds5

About (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate

(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 42928941) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID42928941
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)OC(C)C(=O)c2ccccc2)c2cnn(C(C)C)c2n1
InChIInChI=1S/C20H21N3O3/c1-12(2)23-19-17(11-21-23)16(10-13(3)22-19)20(25)26-14(4)18(24)15-8-6-5-7-9-15/h5-12,14H,1-4H3
InChIKeyVQPJNYXLCWWQDT-UHFFFAOYSA-N
XLogP3.75
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406873
[1-(carbamoylamino)-1-oxopropan-2-yl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46675930
propan-2-yl 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46538389
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 2511216
N,6-dimethyl-N-(1-phenylethyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 43054671
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 8888440
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406113
N-(4-acetamidophenyl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 42152657
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30826961
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 41406540
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 46675988
N-(2,3-dihydro-1H-inden-2-yl)-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 45490949

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate (CID 42928941) is (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)OC(C)C(=O)c2ccccc2)c2cnn(C(C)C)c2n1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is VQPJNYXLCWWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)23-19-17(11-21-23)16(10-13(3)22-19)20(25)26-14(4)18(24)15-8-6-5-7-9-15/h5-12,14H,1-4H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate?
(1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42928941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).