ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate

C22H24N4O5 — CID 129159801

IUPACethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CCC(=O)N(C)CCCO)c2)c2c1CNC2=O
InChIInChI=1S/C22H24N4O5/c1-3-31-22(30)19-17-14-23-21(29)20(17)26(24-19)16-9-4-7-15(13-16)8-5-10-18(28)25(2)11-6-12-27/h4,7,9,13,27H,3,6,10-12,14H2,1-2H3,(H,23,29)
InChIKeyVAHKQOFAWJDXPP-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.87
Rot. Bonds7

About ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate

ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate (PubChem CID 129159801) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
PubChem CID129159801
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Nameethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(C#CCC(=O)N(C)CCCO)c2)c2c1CNC2=O
InChIInChI=1S/C22H24N4O5/c1-3-31-22(30)19-17-14-23-21(29)20(17)26(24-19)16-9-4-7-15(13-16)8-5-10-18(28)25(2)11-6-12-27/h4,7,9,13,27H,3,6,10-12,14H2,1-2H3,(H,23,29)
InChIKeyVAHKQOFAWJDXPP-UHFFFAOYSA-N
XLogP0.87
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.87
H-Bond Donors ≤ 52
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 ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate (CID 129159801) is ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#CCC(=O)N(C)CCCO)c2)c2c1CNC2=O.
What is the InChIKey of ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate?
The InChIKey is VAHKQOFAWJDXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-31-22(30)19-17-14-23-21(29)20(17)26(24-19)16-9-4-7-15(13-16)8-5-10-18(28)25(2)11-6-12-27/h4,7,9,13,27H,3,6,10-12,14H2,1-2H3,(H,23,29).
What are the key properties of ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate?
ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-[3-hydroxypropyl(methyl)amino]-4-oxobut-1-ynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 129159801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).