6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H19F4N5O2 — CID 137067175

IUPAC6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C18H19F4N5O2/c1-4-13(9-5-6-10(11(19)7-9)18(20,21)22)27-15-14(12(8-28)25-27)16(29)24-17(23-15)26(2)3/h5-7,13,28H,4,8H2,1-3H3,(H,23,24,29)
InChIKeyVJSJYJWRVYBJLO-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.84
Rot. Bonds5

About 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137067175) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137067175
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21
InChIInChI=1S/C18H19F4N5O2/c1-4-13(9-5-6-10(11(19)7-9)18(20,21)22)27-15-14(12(8-28)25-27)16(29)24-17(23-15)26(2)3/h5-7,13,28H,4,8H2,1-3H3,(H,23,24,29)
InChIKeyVJSJYJWRVYBJLO-UHFFFAOYSA-N
XLogP2.84
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137067175) is 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCC(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21.
What is the InChIKey of 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VJSJYJWRVYBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O2/c1-4-13(9-5-6-10(11(19)7-9)18(20,21)22)27-15-14(12(8-28)25-27)16(29)24-17(23-15)26(2)3/h5-7,13,28H,4,8H2,1-3H3,(H,23,24,29).
What are the key properties of 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 413.38 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-3-(hydroxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137067175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).