ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate

C20H26N4O5 — CID 20816146

IUPACethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(OC)cc2)C2(N3CCOCC3)C(=O)NCCC12
InChIInChI=1S/C20H26N4O5/c1-3-29-18(25)17-16-8-9-21-19(26)20(16,23-10-12-28-13-11-23)24(22-17)14-4-6-15(27-2)7-5-14/h4-7,16H,3,8-13H2,1-2H3,(H,21,26)
InChIKeyZZBXOTYVNPSMTO-UHFFFAOYSA-N
MW402.45 g/mol
LogP0.60
Rot. Bonds5

About ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate

ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate (PubChem CID 20816146) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
PubChem CID20816146
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Nameethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(OC)cc2)C2(N3CCOCC3)C(=O)NCCC12
InChIInChI=1S/C20H26N4O5/c1-3-29-18(25)17-16-8-9-21-19(26)20(16,23-10-12-28-13-11-23)24(22-17)14-4-6-15(27-2)7-5-14/h4-7,16H,3,8-13H2,1-2H3,(H,21,26)
InChIKeyZZBXOTYVNPSMTO-UHFFFAOYSA-N
XLogP0.60
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate (CID 20816146) is ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(OC)cc2)C2(N3CCOCC3)C(=O)NCCC12.
What is the InChIKey of ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate?
The InChIKey is ZZBXOTYVNPSMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-3-29-18(25)17-16-8-9-21-19(26)20(16,23-10-12-28-13-11-23)24(22-17)14-4-6-15(27-2)7-5-14/h4-7,16H,3,8-13H2,1-2H3,(H,21,26).
What are the key properties of ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate?
ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate is sourced from PubChem (CID 20816146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).