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

C17H15F5N4O2 — CID 137106504

IUPAC3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOCc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H15F5N4O2/c1-8(9-3-5-10(6-4-9)17(20,21)22)26-15-12(13(25-26)14(18)19)16(27)24-11(23-15)7-28-2/h3-6,8,14H,7H2,1-2H3,(H,23,24,27)/t8-/m0/s1
InChIKeyXQMDDMOEXRQBJK-QMMMGPOBSA-N
MW402.32 g/mol
LogP3.83
Rot. Bonds5

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

3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137106504) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137106504
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCOCc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1
InChIInChI=1S/C17H15F5N4O2/c1-8(9-3-5-10(6-4-9)17(20,21)22)26-15-12(13(25-26)14(18)19)16(27)24-11(23-15)7-28-2/h3-6,8,14H,7H2,1-2H3,(H,23,24,27)/t8-/m0/s1
InChIKeyXQMDDMOEXRQBJK-QMMMGPOBSA-N
XLogP3.83
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;3-(hydroxymethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158134201
3-(fluoromethyl)-6-[(4-methoxyphenyl)methyl]-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106725
3-(difluoromethyl)-6-methyl-1-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106852
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
methyl 6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carboxylate
CID 137106411
1-[(1S)-1-[2-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-(difluoromethyl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106699
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbonitrile
CID 137106438
3-(2-hydroxypropan-2-yl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106894

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137106504) is 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is COCc1nc2c(c(C(F)F)nn2[C@@H](C)c2ccc(C(F)(F)F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XQMDDMOEXRQBJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-8(9-3-5-10(6-4-9)17(20,21)22)26-15-12(13(25-26)14(18)19)16(27)24-11(23-15)7-28-2/h3-6,8,14H,7H2,1-2H3,(H,23,24,27)/t8-/m0/s1.
What are the key properties of 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 402.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(methoxymethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137106504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).