1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H21F4N5O — CID 137067434

IUPAC1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C19H21F4N5O/c1-5-14(10-6-7-11(12(21)8-10)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29)
InChIKeyAFGKLOIKKLSTAZ-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.91
Rot. Bonds6

About 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067434) has the molecular formula C19H21F4N5O and a molecular weight of 411.40 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067434
Molecular FormulaC19H21F4N5O
Molecular Weight411.40 g/mol
Exact Mass411.17
IUPAC Name1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C19H21F4N5O/c1-5-14(10-6-7-11(12(21)8-10)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29)
InChIKeyAFGKLOIKKLSTAZ-UHFFFAOYSA-N
XLogP3.91
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067180
1-[(1S)-1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-2-methylpropyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276501
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067175
1-[(1R)-1-[4-(1,1-difluoroethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276409
1-[(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276292
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]-3-methylbut-1-enyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 155149791
6-(dimethylamino)-3-(fluoromethyl)-1-[(1R)-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137067322
1-[(S)-cyclopropyl-[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276515
6-(dimethylamino)-3-(fluoromethyl)-1-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276301
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-ethyl-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277576
6-(dimethylamino)-1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137276342

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067434) is 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(c1ccc(C(C)(F)F)c(F)c1)n1nc(CF)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AFGKLOIKKLSTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N5O/c1-5-14(10-6-7-11(12(21)8-10)19(2,22)23)28-16-15(13(9-20)26-28)17(29)25-18(24-16)27(3)4/h6-8,14H,5,9H2,1-4H3,(H,24,25,29).
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 411.40 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1-difluoroethyl)-3-fluorophenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).