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

C17H14F6N4O — CID 137157981

IUPAC5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C17H14F6N4O/c1-8(10-3-5-11(6-4-10)17(21,22)23)12-13-14(15(28)25-9(2)24-13)27(26-12)7-16(18,19)20/h3-6,8H,7H2,1-2H3,(H,24,25,28)/t8-/m1/s1
InChIKeyHGLBARWKJIABCX-MRVPVSSYSA-N
MW404.31 g/mol
LogP4.16
Rot. Bonds3

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

5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 137157981) has the molecular formula C17H14F6N4O and a molecular weight of 404.31 g/mol. Its IUPAC name is 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID137157981
Molecular FormulaC17H14F6N4O
Molecular Weight404.31 g/mol
Exact Mass404.11
IUPAC Name5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c([C@H](C)c3ccc(C(F)(F)F)cc3)nn(CC(F)(F)F)c2c(=O)[nH]1
InChIInChI=1S/C17H14F6N4O/c1-8(10-3-5-11(6-4-10)17(21,22)23)12-13-14(15(28)25-9(2)24-13)27(26-12)7-16(18,19)20/h3-6,8H,7H2,1-2H3,(H,24,25,28)/t8-/m1/s1
InChIKeyHGLBARWKJIABCX-MRVPVSSYSA-N
XLogP4.16
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 137157981) is 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-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(CC(F)(F)F)c2c(=O)[nH]1.
What is the InChIKey of 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HGLBARWKJIABCX-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H14F6N4O/c1-8(10-3-5-11(6-4-10)17(21,22)23)12-13-14(15(28)25-9(2)24-13)27(26-12)7-16(18,19)20/h3-6,8H,7H2,1-2H3,(H,24,25,28)/t8-/m1/s1.
What are the key properties of 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 404.31 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,2,2-trifluoroethyl)-3-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137157981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).