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

C26H26N6O4 — CID 123444222

IUPACethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(c1ccncn1)CC2
InChIInChI=1S/C26H26N6O4/c1-3-36-24(33)23-20-16-31(22-8-12-27-17-28-22)13-9-21(20)32(29-23)19-6-4-5-18(15-19)7-10-26(35)11-14-30(2)25(26)34/h4-6,8,12,15,17,35H,3,9,11,13-14,16H2,1-2H3
InChIKeyWDQFFORIZDFYEP-UHFFFAOYSA-N
MW486.53 g/mol
LogP1.35
Rot. Bonds4

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

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123444222) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID123444222
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Nameethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(c1ccncn1)CC2
InChIInChI=1S/C26H26N6O4/c1-3-36-24(33)23-20-16-31(22-8-12-27-17-28-22)13-9-21(20)32(29-23)19-6-4-5-18(15-19)7-10-26(35)11-14-30(2)25(26)34/h4-6,8,12,15,17,35H,3,9,11,13-14,16H2,1-2H3
InChIKeyWDQFFORIZDFYEP-UHFFFAOYSA-N
XLogP1.35
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

US9605005, Example 74
CID 117923582
US9605005, Example 120
CID 117911972
US9605005, Example 155
CID 117912138
US9605005, Example 165
CID 117923590
US9605005, Example 105
CID 117923856
US9605005, Example 121
CID 117912211
US9605005, Example 8
CID 117923597
US9605005, Example 7
CID 117923598
ethyl 2-[4-[[2-(2-cyclopropylphenyl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 159800038
5-fluoro-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxylic acid
CID 145978639
methyl 2-(4-fluoro-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-6-(5-methyl-1H-pyrazol-1-yl)pyrimidine-4-carboxylate
CID 117902215
methyl 1-(3-fluoro-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 117923679

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123444222) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-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(c1ccncn1)CC2.
What is the InChIKey of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is WDQFFORIZDFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-3-36-24(33)23-20-16-31(22-8-12-27-17-28-22)13-9-21(20)32(29-23)19-6-4-5-18(15-19)7-10-26(35)11-14-30(2)25(26)34/h4-6,8,12,15,17,35H,3,9,11,13-14,16H2,1-2H3.
What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?
ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123444222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).