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

C24H24N4O4 — CID 123221520

IUPACmethyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2C(C)C)c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H24N4O4/c1-15(2)28-20-13-19(22(29)32-4)26-21(18(20)14-25-28)17-7-5-6-16(12-17)8-9-24(31)10-11-27(3)23(24)30/h5-7,12-15,31H,10-11H2,1-4H3
InChIKeyMGDNWYWWMDDLOM-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.41
Rot. Bonds3

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

methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate (PubChem CID 123221520) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate
PubChem CID123221520
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Namemethyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc2c(cnn2C(C)C)c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C24H24N4O4/c1-15(2)28-20-13-19(22(29)32-4)26-21(18(20)14-25-28)17-7-5-6-16(12-17)8-9-24(31)10-11-27(3)23(24)30/h5-7,12-15,31H,10-11H2,1-4H3
InChIKeyMGDNWYWWMDDLOM-UHFFFAOYSA-N
XLogP2.41
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.41
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 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate?
The IUPAC name of methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate (CID 123221520) is methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate is COC(=O)c1cc2c(cnn2C(C)C)c(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate?
The InChIKey is MGDNWYWWMDDLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15(2)28-20-13-19(22(29)32-4)26-21(18(20)14-25-28)17-7-5-6-16(12-17)8-9-24(31)10-11-27(3)23(24)30/h5-7,12-15,31H,10-11H2,1-4H3.
What are the key properties of methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate?
methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1-propan-2-ylpyrazolo[4,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 123221520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).