1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

C20H20N6O4 — CID 144793409

IUPAC1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H11N5O2.C5H9NO2/c1-3-9-5-4-6-10(7-9)20-15-11(13(19-20)14(16)21)8-12(22-2)17-18-15;1-6-3-2-4(7)5(6)8/h1,4-8H,2H3,(H2,16,21);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyKAKDYBFITYJNDB-VWMHFEHESA-N
MW408.42 g/mol
LogP0.11
Rot. Bonds3

About 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one

1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144793409) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144793409
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1.CN1CC[C@H](O)C1=O
InChIInChI=1S/C15H11N5O2.C5H9NO2/c1-3-9-5-4-6-10(7-9)20-15-11(13(19-20)14(16)21)8-12(22-2)17-18-15;1-6-3-2-4(7)5(6)8/h1,4-8H,2H3,(H2,16,21);4,7H,2-3H2,1H3/t;4-/m.0/s1
InChIKeyKAKDYBFITYJNDB-VWMHFEHESA-N
XLogP0.11
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US9605005, Example 74
CID 117923582
US9605005, Example 154
CID 117911759
US9605005, Example 173
CID 117912150
US9605005, Example 73
CID 117923728
1-[3-(difluoromethoxy)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 117923733
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
CID 117911760
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 117912152
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 117912251
methyl 1-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-1H-pyrazolo[3,4-c]pyridazine-3-carboxylate
CID 117923888
1-[3-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
CID 121480075
1-[3-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]phenyl]-5-methoxypyrazolo[5,4-b]pyridine-3-carboxamide
CID 121481368
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-methoxy-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 122508433

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one (CID 144793409) is 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1.CN1CC[C@H](O)C1=O.
What is the InChIKey of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is KAKDYBFITYJNDB-VWMHFEHESA-N. The full InChI is InChI=1S/C15H11N5O2.C5H9NO2/c1-3-9-5-4-6-10(7-9)20-15-11(13(19-20)14(16)21)8-12(22-2)17-18-15;1-6-3-2-4(7)5(6)8/h1,4-8H,2H3,(H2,16,21);4,7H,2-3H2,1H3/t;4-/m.0/s1.
What are the key properties of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one?
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 408.42 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide;(3S)-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144793409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).