1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

C16H18N4O3 — CID 109412042

IUPAC1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1OCC(O)Cn1ncc2cnn(C)c(=O)c21
InChIInChI=1S/C16H18N4O3/c1-11-5-3-4-6-14(11)23-10-13(21)9-20-15-12(8-18-20)7-17-19(2)16(15)22/h3-8,13,21H,9-10H2,1-2H3
InChIKeyYDIZWGHTJCXARK-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.88
Rot. Bonds5

About 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (PubChem CID 109412042) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
PubChem CID109412042
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
SMILESCc1ccccc1OCC(O)Cn1ncc2cnn(C)c(=O)c21
InChIInChI=1S/C16H18N4O3/c1-11-5-3-4-6-14(11)23-10-13(21)9-20-15-12(8-18-20)7-17-19(2)16(15)22/h3-8,13,21H,9-10H2,1-2H3
InChIKeyYDIZWGHTJCXARK-UHFFFAOYSA-N
XLogP0.88
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 109412072
1-[(2S)-3-[benzyl(methyl)amino]-2-hydroxypropyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 97243275
8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 6547064
1-(2-methylphenoxy)-3-(1,2,4-triazol-4-yl)propan-2-ol
CID 110877241
8-(dimethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 3147928
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 3147927
8-(diethylamino)-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980664
1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one
CID 167852148
3-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 742840
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3824047
1-carbazol-9-yl-3-(2-methylphenoxy)propan-2-ol
CID 2884521

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The IUPAC name of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one (CID 109412042) is 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is Cc1ccccc1OCC(O)Cn1ncc2cnn(C)c(=O)c21.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
The InChIKey is YDIZWGHTJCXARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-5-3-4-6-14(11)23-10-13(21)9-20-15-12(8-18-20)7-17-19(2)16(15)22/h3-8,13,21H,9-10H2,1-2H3.
What are the key properties of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one?
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one has a molecular weight of 314.35 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-6-methylpyrazolo[4,5-d]pyridazin-7-one is sourced from PubChem (CID 109412042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).