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

C20H22F4N4O — CID 137277576

IUPAC3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(C(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C20H22F4N4O/c1-6-14-15-17(25-10(2)26-18(15)29)28(27-14)16(19(3,4)5)11-7-8-12(13(21)9-11)20(22,23)24/h7-9,16H,6H2,1-5H3,(H,25,26,29)
InChIKeyWQKJBHDRGFIHNP-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.78
Rot. Bonds3

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

3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137277576) has the molecular formula C20H22F4N4O and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137277576
Molecular FormulaC20H22F4N4O
Molecular Weight410.42 g/mol
Exact Mass410.17
IUPAC Name3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nn(C(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C20H22F4N4O/c1-6-14-15-17(25-10(2)26-18(15)29)28(27-14)16(19(3,4)5)11-7-8-12(13(21)9-11)20(22,23)24/h7-9,16H,6H2,1-5H3,(H,25,26,29)
InChIKeyWQKJBHDRGFIHNP-UHFFFAOYSA-N
XLogP4.78
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137277576) is 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nn(C(c2ccc(C(F)(F)F)c(F)c2)C(C)(C)C)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WQKJBHDRGFIHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O/c1-6-14-15-17(25-10(2)26-18(15)29)28(27-14)16(19(3,4)5)11-7-8-12(13(21)9-11)20(22,23)24/h7-9,16H,6H2,1-5H3,(H,25,26,29).
What are the key properties of 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 410.42 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137277576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).