3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one

C16H15F3N4O2 — CID 155094928

IUPAC3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cc(C(F)(F)F)ccc1C(C)n1nc(CO)c2cnc(=O)[nH]c21
InChIInChI=1S/C16H15F3N4O2/c1-8-5-10(16(17,18)19)3-4-11(8)9(2)23-14-12(13(7-24)22-23)6-20-15(25)21-14/h3-6,9,24H,7H2,1-2H3,(H,20,21,25)
InChIKeyPCMCFVQXMBSNNG-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.55
Rot. Bonds3

About 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one

3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 155094928) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID155094928
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCc1cc(C(F)(F)F)ccc1C(C)n1nc(CO)c2cnc(=O)[nH]c21
InChIInChI=1S/C16H15F3N4O2/c1-8-5-10(16(17,18)19)3-4-11(8)9(2)23-14-12(13(7-24)22-23)6-20-15(25)21-14/h3-6,9,24H,7H2,1-2H3,(H,20,21,25)
InChIKeyPCMCFVQXMBSNNG-UHFFFAOYSA-N
XLogP2.55
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567411
3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135567412
1-[(1S)-2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106450
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106839
PDE2 inhibitor 4
CID 137106900
[5-(4-Methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
CID 5140809
5-Acetamido-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 124109112
6-amino-1-[(1R)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137067156
6-amino-1-[(1S)-1-[4-(1,1-difluoroethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137067157
6-(dimethylamino)-3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137067165
3-(hydroxymethyl)-1-[(1R)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 137067166
3-(hydroxymethyl)-1-[(1S)-3,3,3-trifluoro-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 137067168

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one (CID 155094928) is 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one is Cc1cc(C(F)(F)F)ccc1C(C)n1nc(CO)c2cnc(=O)[nH]c21.
What is the InChIKey of 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is PCMCFVQXMBSNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-8-5-10(16(17,18)19)3-4-11(8)9(2)23-14-12(13(7-24)22-23)6-20-15(25)21-14/h3-6,9,24H,7H2,1-2H3,(H,20,21,25).
What are the key properties of 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one?
3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 352.32 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[1-[2-methyl-4-(trifluoromethyl)phenyl]ethyl]-7H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 155094928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).