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

C19H28F3N5O — CID 138375093

IUPAC1-[1-[4-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C19H28F3N5O/c1-5-14(11-6-8-12(9-7-11)19(2,21)22)27-16-15(13(10-20)25-27)17(28)24-18(23-16)26(3)4/h6-9,13-16,18,23,25H,5,10H2,1-4H3,(H,24,28)
InChIKeyYSRBBNHXTCFTIH-UHFFFAOYSA-N
MW399.46 g/mol
LogP1.91
Rot. Bonds6

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

1-[1-[4-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375093) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-[1-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375093
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name1-[1-[4-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCCC(c1ccc(C(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C19H28F3N5O/c1-5-14(11-6-8-12(9-7-11)19(2,21)22)27-16-15(13(10-20)25-27)17(28)24-18(23-16)26(3)4/h6-9,13-16,18,23,25H,5,10H2,1-4H3,(H,24,28)
InChIKeyYSRBBNHXTCFTIH-UHFFFAOYSA-N
XLogP1.91
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375093) is 1-[1-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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(C)(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 1-[1-[4-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is YSRBBNHXTCFTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-5-14(11-6-8-12(9-7-11)19(2,21)22)27-16-15(13(10-20)25-27)17(28)24-18(23-16)26(3)4/h6-9,13-16,18,23,25H,5,10H2,1-4H3,(H,24,28).
What are the key properties of 1-[1-[4-(1,1-difluoroethyl)phenyl]propyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[4-(1,1-difluoroethyl)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 399.46 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1,1-difluoroethyl)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 138375093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).