1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H17F3N4O2 — CID 137106550

IUPAC1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2C(C)C(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-8-13-15(21-10(3)22-16(13)26)24(23-8)9(2)14(25)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14,25H,1-3H3,(H,21,22,26)
InChIKeyMSBVSANBGMKVRX-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.05
Rot. Bonds3

About 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106550) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106550
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2C(C)C(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-8-13-15(21-10(3)22-16(13)26)24(23-8)9(2)14(25)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14,25H,1-3H3,(H,21,22,26)
InChIKeyMSBVSANBGMKVRX-UHFFFAOYSA-N
XLogP3.05
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145199329
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
6-cyclopentyl-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106763
3,6-dimethyl-1-[1-[6-(trifluoromethyl)pyridazin-3-yl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145199278

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106550) is 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C)nn2C(C)C(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MSBVSANBGMKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-8-13-15(21-10(3)22-16(13)26)24(23-8)9(2)14(25)11-4-6-12(7-5-11)17(18,19)20/h4-7,9,14,25H,1-3H3,(H,21,22,26).
What are the key properties of 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 366.34 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).