1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H17F3N4O2 — CID 137158004

IUPAC1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCO)c2c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)13-14-15(24(23-13)7-8-25)16(26)22-10(2)21-14/h3-6,9,25H,7-8H2,1-2H3,(H,21,22,26)/t9-/m0/s1
InChIKeyHWACASGWOVBFDQ-VIFPVBQESA-N
MW366.34 g/mol
LogP2.59
Rot. Bonds4

About 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137158004) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137158004
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCO)c2c(=O)[nH]1
InChIInChI=1S/C17H17F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)13-14-15(24(23-13)7-8-25)16(26)22-10(2)21-14/h3-6,9,25H,7-8H2,1-2H3,(H,21,22,26)/t9-/m0/s1
InChIKeyHWACASGWOVBFDQ-VIFPVBQESA-N
XLogP2.59
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Usp7-IN-3
CID 131750088
1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137305682
(R)-3-(4-(Aminomethyl)phenyl)-6-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 131750078
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-3-isopropyl-2-methyl-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451155
(R)-6-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-2-methyl-3-(prop-1-en-2-yl)-2H-pyrazolo[4,3-d]pyrimidin-7(6H)-one
CID 134451452
5-Benzyl-1-ethyl-3-methyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626435
1-Ethyl-3-methyl-5-phenyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626436
1,3-Dimethyl-5-p-tolyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626444
5-Methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-2,6-dihydropyrazolo[4,3-d]pyrimidin-7-one
CID 137157959
5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157979
5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157981
5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157982

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137158004) is 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCO)c2c(=O)[nH]1.
What is the InChIKey of 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HWACASGWOVBFDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-9(11-3-5-12(6-4-11)17(18,19)20)13-14-15(24(23-13)7-8-25)16(26)22-10(2)21-14/h3-6,9,25H,7-8H2,1-2H3,(H,21,22,26)/t9-/m0/s1.
What are the key properties of 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 366.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137158004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).