1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide

C15H11N5O2 — CID 123403814

IUPAC1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1
InChIInChI=1S/C15H11N5O2/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/h1,4-8H,2H3,(H2,16,21)
InChIKeyMOVHXCKOQNQTJS-UHFFFAOYSA-N
MW293.29 g/mol
LogP0.90
Rot. Bonds3

About 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide

1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide (PubChem CID 123403814) has the molecular formula C15H11N5O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
PubChem CID123403814
Molecular FormulaC15H11N5O2
Molecular Weight293.29 g/mol
Exact Mass293.09
IUPAC Name1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
SMILESC#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1
InChIInChI=1S/C15H11N5O2/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/h1,4-8H,2H3,(H2,16,21)
InChIKeyMOVHXCKOQNQTJS-UHFFFAOYSA-N
XLogP0.90
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynyl-5-methoxyphenyl)pyrazolo[5,4-b]pyridine-3-carboxamide
CID 144793068
1-(3-bromophenyl)-6-methoxypyrazolo[5,4-b]pyridine-3-carboxamide;1-(3-bromophenyl)-6-methoxypyrazolo[5,4-b]pyridine-3-carboxylic acid
CID 161145411
1-(3-ethynylphenyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazole-3-carboxamide
CID 144793261
6-methoxy-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 144793265
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
(6R)-5-(1,1-difluoroethyl)-1-(3-ethynylphenyl)-6-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793496
5-methyl-1-[3-[2-(3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl)ethynyl]phenyl]pyrazolo[5,4-c]pyridazine-3-carboxamide
CID 123999143
4-(ethylamino)-1-(3-ethynylphenyl)pyrazole-3-carboxamide
CID 145143409
1-(3-ethynylphenyl)-4-[(1-methylpyrazol-3-yl)amino]pyrazole-3-carboxamide
CID 145143211
1-[3-[2-[(1R,4R,5S)-4-hydroxy-2-methyl-3-methylidene-2-azabicyclo[3.1.0]hexan-4-yl]ethynyl]phenyl]pyrazolo[5,4-b]pyridine-3-carboxamide
CID 157302259
azane;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-3-carboxamide;methanol;methyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)pyrazolo[5,4-b]pyridine-3-carboxylate
CID 159522616
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
CID 144792839

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?
The IUPAC name of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide (CID 123403814) is 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide.
What is the SMILES notation for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?
The canonical SMILES for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide is C#Cc1cccc(-n2nc(C(N)=O)c3cc(OC)nnc32)c1.
What is the InChIKey of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?
The InChIKey is MOVHXCKOQNQTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O2/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/h1,4-8H,2H3,(H2,16,21).
What are the key properties of 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide?
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide has a molecular weight of 293.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide is sourced from PubChem (CID 123403814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).