ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C24H26N4O5 — CID 123577123

IUPACethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C24H26N4O5/c1-4-33-22(30)21-19-15-27(16(2)29)12-9-20(19)28(25-21)18-7-5-6-17(14-18)8-10-24(32)11-13-26(3)23(24)31/h5-7,14,32H,4,9,11-13,15H2,1-3H3
InChIKeyTYKRNDUSQFEVKP-UHFFFAOYSA-N
MW450.50 g/mol
LogP0.90
Rot. Bonds3

About ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123577123) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID123577123
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Nameethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(C)=O)CC2
InChIInChI=1S/C24H26N4O5/c1-4-33-22(30)21-19-15-27(16(2)29)12-9-20(19)28(25-21)18-7-5-6-17(14-18)8-10-24(32)11-13-26(3)23(24)31/h5-7,14,32H,4,9,11-13,15H2,1-3H3
InChIKeyTYKRNDUSQFEVKP-UHFFFAOYSA-N
XLogP0.90
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123577123) is ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(C(C)=O)CC2.
What is the InChIKey of ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is TYKRNDUSQFEVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-4-33-22(30)21-19-15-27(16(2)29)12-9-20(19)28(25-21)18-7-5-6-17(14-18)8-10-24(32)11-13-26(3)23(24)31/h5-7,14,32H,4,9,11-13,15H2,1-3H3.
What are the key properties of ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123577123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).