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

C17H16F4N4O2 — CID 155094920

IUPAC1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2cnc(=O)[nH]c21
InChIInChI=1S/C17H16F4N4O2/c1-8(2)14(9-3-4-11(12(18)5-9)17(19,20)21)25-15-10(13(7-26)24-25)6-22-16(27)23-15/h3-6,8,14,26H,7H2,1-2H3,(H,22,23,27)
InChIKeyNBOFNIPQTRWOCC-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.02
Rot. Bonds4

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

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one (PubChem CID 155094920) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one
PubChem CID155094920
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one
SMILESCC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2cnc(=O)[nH]c21
InChIInChI=1S/C17H16F4N4O2/c1-8(2)14(9-3-4-11(12(18)5-9)17(19,20)21)25-15-10(13(7-26)24-25)6-22-16(27)23-15/h3-6,8,14,26H,7H2,1-2H3,(H,22,23,27)
InChIKeyNBOFNIPQTRWOCC-UHFFFAOYSA-N
XLogP3.02
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.02
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
1-[3-Tert-butyl-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-(2-fluorophenyl)urea
CID 137637081
1-[3-Tert-butyl-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 137641438
1-[3-Tert-butyl-1-(2-hydroxy-2-phenylethyl)pyrazol-5-yl]-3-(3-fluorophenyl)urea
CID 137645323
[5-(4-Methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanol
CID 5140809
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 45821208
1-(2,5-Dimethylpyrazol-3-yl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 51080208
[4-[[[5-(Dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylamino]methyl]-2-fluorophenyl]methanol
CID 53583055

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one (CID 155094920) is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one.
What is the SMILES notation for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The canonical SMILES for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one is CC(C)C(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2cnc(=O)[nH]c21.
What is the InChIKey of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one?
The InChIKey is NBOFNIPQTRWOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-8(2)14(9-3-4-11(12(18)5-9)17(19,20)21)25-15-10(13(7-26)24-25)6-22-16(27)23-15/h3-6,8,14,26H,7H2,1-2H3,(H,22,23,27).
What are the key properties of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one?
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one has a molecular weight of 384.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[3,4-d]pyrimidin-6-one is sourced from PubChem (CID 155094920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).