1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C18H26F3N5O — CID 138375172

IUPAC1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C18H26F3N5O/c1-4-13(10-5-7-11(8-6-10)15(20)21)26-16-14(12(9-19)24-26)17(27)23-18(22-16)25(2)3/h5-8,12-16,18,22,24H,4,9H2,1-3H3,(H,23,27)
InChIKeyHRLIASIQXMZGGA-UHFFFAOYSA-N
MW385.43 g/mol
LogP1.74
Rot. Bonds6

About 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375172) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375172
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C18H26F3N5O/c1-4-13(10-5-7-11(8-6-10)15(20)21)26-16-14(12(9-19)24-26)17(27)23-18(22-16)25(2)3/h5-8,12-16,18,22,24H,4,9H2,1-3H3,(H,23,27)
InChIKeyHRLIASIQXMZGGA-UHFFFAOYSA-N
XLogP1.74
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375172) is 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CCC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HRLIASIQXMZGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-4-13(10-5-7-11(8-6-10)15(20)21)26-16-14(12(9-19)24-26)17(27)23-18(22-16)25(2)3/h5-8,12-16,18,22,24H,4,9H2,1-3H3,(H,23,27).
What are the key properties of 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 385.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).