ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

C17H19N3O4 — CID 136887666

IUPACethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@@H]2c1cccc(O)c1
InChIInChI=1S/C17H19N3O4/c1-3-24-15(23)9-20-17-16(10(2)19-20)13(8-14(22)18-17)11-5-4-6-12(21)7-11/h4-7,13,21H,3,8-9H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyAHPDQTXLUMXJMC-CYBMUJFWSA-N
MW329.36 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate

ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (PubChem CID 136887666) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
PubChem CID136887666
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@@H]2c1cccc(O)c1
InChIInChI=1S/C17H19N3O4/c1-3-24-15(23)9-20-17-16(10(2)19-20)13(8-14(22)18-17)11-5-4-6-12(21)7-11/h4-7,13,21H,3,8-9H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyAHPDQTXLUMXJMC-CYBMUJFWSA-N
XLogP1.93
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The IUPAC name of ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate (CID 136887666) is ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is CCOC(=O)Cn1nc(C)c2c1NC(=O)C[C@@H]2c1cccc(O)c1.
What is the InChIKey of ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
The InChIKey is AHPDQTXLUMXJMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-3-24-15(23)9-20-17-16(10(2)19-20)13(8-14(22)18-17)11-5-4-6-12(21)7-11/h4-7,13,21H,3,8-9H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate?
ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate has a molecular weight of 329.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-(3-hydroxyphenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate is sourced from PubChem (CID 136887666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).