3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H17F3N4O2 — CID 137289743

IUPAC3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C3CC3)nn2C(C)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O2/c1-9(11-5-7-13(8-6-11)27-18(19,20)21)25-16-14(15(24-25)12-3-4-12)17(26)23-10(2)22-16/h5-9,12H,3-4H2,1-2H3,(H,22,23,26)
InChIKeyVVFARNBUCDMCOF-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.81
Rot. Bonds4

About 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137289743) has the molecular formula C18H17F3N4O2 and a molecular weight of 378.35 g/mol. Its IUPAC name is 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137289743
Molecular FormulaC18H17F3N4O2
Molecular Weight378.35 g/mol
Exact Mass378.13
IUPAC Name3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C3CC3)nn2C(C)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O2/c1-9(11-5-7-13(8-6-11)27-18(19,20)21)25-16-14(15(24-25)12-3-4-12)17(26)23-10(2)22-16/h5-9,12H,3-4H2,1-2H3,(H,22,23,26)
InChIKeyVVFARNBUCDMCOF-UHFFFAOYSA-N
XLogP3.81
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289735
3-cyclopropyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289651
3-cyclopentyl-6-methyl-1-[1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137304576
3-cyclopropyl-1-[1-(4,5-difluoro-2-pyridinyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146595200
3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289721
3-cyclopropyl-1-[(1R)-1-[6-(1,1-difluoroethyl)-3-pyridinyl]propyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 146728067
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
6-(dimethylamino)-3-(hydroxymethyl)-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276436
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137289743) is 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C3CC3)nn2C(C)c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VVFARNBUCDMCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2/c1-9(11-5-7-13(8-6-11)27-18(19,20)21)25-16-14(15(24-25)12-3-4-12)17(26)23-10(2)22-16/h5-9,12H,3-4H2,1-2H3,(H,22,23,26).
What are the key properties of 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 378.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137289743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).