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

C22H33F3N4O2 — CID 145199329

IUPACethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC.CC.CC.Cc1nc2c(c(C)nn2CC(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O2.3C2H6/c1-8-13-14(20-9(2)21-15(13)25)23(22-8)7-12(24)10-3-5-11(6-4-10)16(17,18)19;3*1-2/h3-6,12,24H,7H2,1-2H3,(H,20,21,25);3*1-2H3
InChIKeyXBBCQWXQYPYKGG-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.57
Rot. Bonds3

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

ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 145199329) has the molecular formula C22H33F3N4O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID145199329
Molecular FormulaC22H33F3N4O2
Molecular Weight442.53 g/mol
Exact Mass442.26
IUPAC Nameethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC.CC.CC.Cc1nc2c(c(C)nn2CC(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O2.3C2H6/c1-8-13-14(20-9(2)21-15(13)25)23(22-8)7-12(24)10-3-5-11(6-4-10)16(17,18)19;3*1-2/h3-6,12,24H,7H2,1-2H3,(H,20,21,25);3*1-2H3
InChIKeyXBBCQWXQYPYKGG-UHFFFAOYSA-N
XLogP5.57
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-2-yl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106550
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894
3-bromo-6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 145195018
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
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate
CID 137276128

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 145199329) is ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC.CC.CC.Cc1nc2c(c(C)nn2CC(O)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XBBCQWXQYPYKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O2.3C2H6/c1-8-13-14(20-9(2)21-15(13)25)23(22-8)7-12(24)10-3-5-11(6-4-10)16(17,18)19;3*1-2/h3-6,12,24H,7H2,1-2H3,(H,20,21,25);3*1-2H3.
What are the key properties of ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 442.53 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 145199329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).