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

C16H18N4O3 — CID 110884840

IUPAC5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1
InChIInChI=1S/C16H18N4O3/c1-11-4-3-5-13(6-11)23-9-12(21)8-20-10-17-15-14(16(20)22)7-18-19(15)2/h3-7,10,12,21H,8-9H2,1-2H3
InChIKeyUSVNWZJELFFPEJ-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.88
Rot. Bonds5

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

5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 110884840) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID110884840
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1
InChIInChI=1S/C16H18N4O3/c1-11-4-3-5-13(6-11)23-9-12(21)8-20-10-17-15-14(16(20)22)7-18-19(15)2/h3-7,10,12,21H,8-9H2,1-2H3
InChIKeyUSVNWZJELFFPEJ-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

3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)acetamide
CID 22423881
5-[2-hydroxy-3-(3-methylphenoxy)propyl]thieno[3,2-c]pyridin-4-one
CID 110017813
1-methyl-5-[(3-phenylmethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 47085998
1-(4-fluorophenyl)-5-[(2R)-2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 25484583
3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one
CID 26003668
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
5-(2-hydroxy-3-propan-2-yloxypropyl)-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 110884817
5-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 30686366
5-[2-(ethylamino)-3-methoxypropyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 107506237
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 110884840) is 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1.
What is the InChIKey of 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is USVNWZJELFFPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-4-3-5-13(6-11)23-9-12(21)8-20-10-17-15-14(16(20)22)7-18-19(15)2/h3-7,10,12,21H,8-9H2,1-2H3.
What are the key properties of 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-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 5-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 110884840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).