methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate

C22H20N4O4 — CID 123624804

IUPACmethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(C)ncc12
InChIInChI=1S/C22H20N4O4/c1-14-11-18-17(13-23-14)19(20(27)30-3)24-26(18)16-6-4-5-15(12-16)7-8-22(29)9-10-25(2)21(22)28/h4-6,11-13,29H,9-10H2,1-3H3
InChIKeyANPJPUSCQJLMGX-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.46
Rot. Bonds2

About methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123624804) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID123624804
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Namemethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(C)ncc12
InChIInChI=1S/C22H20N4O4/c1-14-11-18-17(13-23-14)19(20(27)30-3)24-26(18)16-6-4-5-15(12-16)7-8-22(29)9-10-25(2)21(22)28/h4-6,11-13,29H,9-10H2,1-3H3
InChIKeyANPJPUSCQJLMGX-UHFFFAOYSA-N
XLogP1.46
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate (CID 123624804) is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2cc(C)ncc12.
What is the InChIKey of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is ANPJPUSCQJLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-11-18-17(13-23-14)19(20(27)30-3)24-26(18)16-6-4-5-15(12-16)7-8-22(29)9-10-25(2)21(22)28/h4-6,11-13,29H,9-10H2,1-3H3.
What are the key properties of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123624804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).