1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

C17H20N4O3 — CID 109412072

IUPAC1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1cc(C)cc(OCC(O)Cn2ncc3cnn(C)c(=O)c32)c1
InChIInChI=1S/C17H20N4O3/c1-11-4-12(2)6-15(5-11)24-10-14(22)9-21-16-13(8-19-21)7-18-20(3)17(16)23/h4-8,14,22H,9-10H2,1-3H3
InChIKeyRAXRMLKDJPTAEB-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.19
Rot. Bonds5

About 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 109412072) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID109412072
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1cc(C)cc(OCC(O)Cn2ncc3cnn(C)c(=O)c32)c1
InChIInChI=1S/C17H20N4O3/c1-11-4-12(2)6-15(5-11)24-10-14(22)9-21-16-13(8-19-21)7-18-20(3)17(16)23/h4-8,14,22H,9-10H2,1-3H3
InChIKeyRAXRMLKDJPTAEB-UHFFFAOYSA-N
XLogP1.19
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 109412042
2-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyridazin-3-one
CID 110929790
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 167852148
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,2,3-benzotriazin-4-one
CID 51283446
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275
1-(4-bromopyrazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 109411726
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110884840
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916
1-[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97327211
2-[(2S)-3-(4-bromophenoxy)-2-hydroxypropyl]phthalazin-1-one
CID 25491199
2-[2-[4-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
CID 4101267

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (CID 109412072) is 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1cc(C)cc(OCC(O)Cn2ncc3cnn(C)c(=O)c32)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is RAXRMLKDJPTAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-4-12(2)6-15(5-11)24-10-14(22)9-21-16-13(8-19-21)7-18-20(3)17(16)23/h4-8,14,22H,9-10H2,1-3H3.
What are the key properties of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 328.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 109412072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).