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

C17H15F5N4O — CID 137305682

IUPAC1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C17H15F5N4O/c1-8(10-3-4-11(12(19)7-10)17(20,21)22)13-14-15(26(25-13)6-5-18)16(27)24-9(2)23-14/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,27)/t8-/m1/s1
InChIKeyOJRYADJLCLXEOS-MRVPVSSYSA-N
MW386.32 g/mol
LogP3.71
Rot. Bonds4

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

1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137305682) has the molecular formula C17H15F5N4O and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137305682
Molecular FormulaC17H15F5N4O
Molecular Weight386.32 g/mol
Exact Mass386.12
IUPAC Name1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCF)c2c(=O)[nH]1
InChIInChI=1S/C17H15F5N4O/c1-8(10-3-4-11(12(19)7-10)17(20,21)22)13-14-15(26(25-13)6-5-18)16(27)24-9(2)23-14/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,27)/t8-/m1/s1
InChIKeyOJRYADJLCLXEOS-MRVPVSSYSA-N
XLogP3.71
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Usp7-IN-3
CID 131750088
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-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157982
5-methyl-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-(3,3,3-trifluoropropyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157983
1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 137157984

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137305682) is 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCF)c2c(=O)[nH]1.
What is the InChIKey of 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is OJRYADJLCLXEOS-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H15F5N4O/c1-8(10-3-4-11(12(19)7-10)17(20,21)22)13-14-15(26(25-13)6-5-18)16(27)24-9(2)23-14/h3-4,7-8H,5-6H2,1-2H3,(H,23,24,27)/t8-/m1/s1.
What are the key properties of 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 386.32 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137305682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).