6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one

C30H34N6O5 — CID 143639687

IUPAC6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(C)=O)nn12
InChIInChI=1S/C30H34N6O5/c1-18-15-26(38)31-32-29(18)21-7-9-22(10-8-21)41-14-6-5-13-35-27(39)16-19(2)30(34-35)23-11-12-28(40-4)36-25(23)17-24(33-36)20(3)37/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,31,38)
InChIKeyUIIOAHZSCJRVHX-UHFFFAOYSA-N
MW558.64 g/mol
LogP3.84
Rot. Bonds10

About 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one

6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (PubChem CID 143639687) has the molecular formula C30H34N6O5 and a molecular weight of 558.64 g/mol. Its IUPAC name is 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
PubChem CID143639687
Molecular FormulaC30H34N6O5
Molecular Weight558.64 g/mol
Exact Mass558.26
IUPAC Name6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one
SMILESCOc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(C)=O)nn12
InChIInChI=1S/C30H34N6O5/c1-18-15-26(38)31-32-29(18)21-7-9-22(10-8-21)41-14-6-5-13-35-27(39)16-19(2)30(34-35)23-11-12-28(40-4)36-25(23)17-24(33-36)20(3)37/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,31,38)
InChIKeyUIIOAHZSCJRVHX-UHFFFAOYSA-N
XLogP3.84
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one (CID 143639687) is 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(C)=O)nn12.
What is the InChIKey of 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
The InChIKey is UIIOAHZSCJRVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5/c1-18-15-26(38)31-32-29(18)21-7-9-22(10-8-21)41-14-6-5-13-35-27(39)16-19(2)30(34-35)23-11-12-28(40-4)36-25(23)17-24(33-36)20(3)37/h7-12,17-19H,5-6,13-16H2,1-4H3,(H,31,38).
What are the key properties of 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one?
6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one has a molecular weight of 558.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetyl-7-methoxypyrazolo[1,5-a]pyridin-4-yl)-5-methyl-2-[4-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 143639687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).