1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H18F4N4O2 — CID 137106641

IUPAC1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2C(c2ccc(C(F)(F)F)c(F)c2)C(C)C)c(=O)[nH]1
InChIInChI=1S/C18H18F4N4O2/c1-8(2)15(10-4-5-11(12(19)6-10)18(20,21)22)26-16-14(13(7-27)25-26)17(28)24-9(3)23-16/h4-6,8,15,27H,7H2,1-3H3,(H,23,24,28)
InChIKeyNESHSKPWJGHLBA-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.32
Rot. Bonds4

About 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106641) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106641
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(CO)nn2C(c2ccc(C(F)(F)F)c(F)c2)C(C)C)c(=O)[nH]1
InChIInChI=1S/C18H18F4N4O2/c1-8(2)15(10-4-5-11(12(19)6-10)18(20,21)22)26-16-14(13(7-27)25-26)17(28)24-9(3)23-16/h4-6,8,15,27H,7H2,1-3H3,(H,23,24,28)
InChIKeyNESHSKPWJGHLBA-UHFFFAOYSA-N
XLogP3.32
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067222
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277576
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-3-(2,2,2-trifluoroethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106530
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
1-[cyclopropyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106528
1-[cyclopropyl-[3-fluoro-4-(2,2,2-trifluoroethyl)phenyl]methyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one;ethane
CID 145195205
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106641) is 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(CO)nn2C(c2ccc(C(F)(F)F)c(F)c2)C(C)C)c(=O)[nH]1.
What is the InChIKey of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is NESHSKPWJGHLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-8(2)15(10-4-5-11(12(19)6-10)18(20,21)22)26-16-14(13(7-27)25-26)17(28)24-9(3)23-16/h4-6,8,15,27H,7H2,1-3H3,(H,23,24,28).
What are the key properties of 1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropyl]-3-(hydroxymethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 398.36 g/mol, XLogP of 3.32, 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)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).