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

C16H15F3N4O — CID 137157984

IUPAC1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O/c1-8(10-4-6-11(7-5-10)16(17,18)19)12-13-14(23(3)22-12)15(24)21-9(2)20-13/h4-8H,1-3H3,(H,20,21,24)
InChIKeyWQKGQDCYZQHQDM-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.14
Rot. Bonds2

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

1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137157984) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137157984
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)nn(C)c2c(=O)[nH]1
InChIInChI=1S/C16H15F3N4O/c1-8(10-4-6-11(7-5-10)16(17,18)19)12-13-14(23(3)22-12)15(24)21-9(2)20-13/h4-8H,1-3H3,(H,20,21,24)
InChIKeyWQKGQDCYZQHQDM-UHFFFAOYSA-N
XLogP3.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.14
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
5-(4-Chloro-phenyl)-1,3-dimethyl-1,6-dihydro-pyrazolo[4,3-d]pyrimidin-7-one
CID 135626422
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

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137157984) is 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)nn(C)c2c(=O)[nH]1.
What is the InChIKey of 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is WQKGQDCYZQHQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-8(10-4-6-11(7-5-10)16(17,18)19)12-13-14(23(3)22-12)15(24)21-9(2)20-13/h4-8H,1-3H3,(H,20,21,24).
What are the key properties of 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 336.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137157984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).