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

C18H16F6N4O — CID 137157982

IUPAC5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C18H16F6N4O/c1-9(11-3-5-12(6-4-11)18(22,23)24)13-14-15(16(29)26-10(2)25-14)28(27-13)8-7-17(19,20)21/h3-6,9H,7-8H2,1-2H3,(H,25,26,29)/t9-/m0/s1
InChIKeyNUXIXNIJGPRTBX-VIFPVBQESA-N
MW418.34 g/mol
LogP4.55
Rot. Bonds4

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

5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137157982) has the molecular formula C18H16F6N4O and a molecular weight of 418.34 g/mol. Its IUPAC name is 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137157982
Molecular FormulaC18H16F6N4O
Molecular Weight418.34 g/mol
Exact Mass418.12
IUPAC Name5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C18H16F6N4O/c1-9(11-3-5-12(6-4-11)18(22,23)24)13-14-15(16(29)26-10(2)25-14)28(27-13)8-7-17(19,20)21/h3-6,9H,7-8H2,1-2H3,(H,25,26,29)/t9-/m0/s1
InChIKeyNUXIXNIJGPRTBX-VIFPVBQESA-N
XLogP4.55
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
N-(diaminomethylidene)-4-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzamide
CID 58269734
5-(4-Amino-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626433
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
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
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-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157983

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137157982) is 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c([C@@H](C)c3ccc(C(F)(F)F)cc3)nn(CCC(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NUXIXNIJGPRTBX-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16F6N4O/c1-9(11-3-5-12(6-4-11)18(22,23)24)13-14-15(16(29)26-10(2)25-14)28(27-13)8-7-17(19,20)21/h3-6,9H,7-8H2,1-2H3,(H,25,26,29)/t9-/m0/s1.
What are the key properties of 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 418.34 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137157982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).