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

C17H24F3N5O — CID 138375086

IUPAC1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H24F3N5O/c1-9(10-4-6-11(7-5-10)14(19)20)25-15-13(12(8-18)23-25)16(26)22-17(21-15)24(2)3/h4-7,9,12-15,17,21,23H,8H2,1-3H3,(H,22,26)
InChIKeyNAWXREQRBCOQEM-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.35
Rot. Bonds5

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

1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375086) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375086
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H24F3N5O/c1-9(10-4-6-11(7-5-10)14(19)20)25-15-13(12(8-18)23-25)16(26)22-17(21-15)24(2)3/h4-7,9,12-15,17,21,23H,8H2,1-3H3,(H,22,26)
InChIKeyNAWXREQRBCOQEM-UHFFFAOYSA-N
XLogP1.35
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-[4-(difluoromethyl)phenyl]ethyl]-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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Related Compounds

CID 138375006
CID 138375006
CID 138375017
CID 138375017
CID 138375023
CID 138375023
CID 138375024
CID 138375024
CID 138375026
CID 138375026
CID 138375027
CID 138375027
CID 138375028
CID 138375028
CID 138375029
CID 138375029
CID 138375032
CID 138375032
CID 138375033
CID 138375033
CID 138375035
CID 138375035
CID 138375037
CID 138375037

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethyl)phenyl]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375086) is 1-[1-[4-(difluoromethyl)phenyl]ethyl]-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]ethyl]-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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(c1ccc(C(F)F)cc1)N1NC(CF)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is NAWXREQRBCOQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O/c1-9(10-4-6-11(7-5-10)14(19)20)25-15-13(12(8-18)23-25)16(26)22-17(21-15)24(2)3/h4-7,9,12-15,17,21,23H,8H2,1-3H3,(H,22,26).
What are the key properties of 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 371.41 g/mol, XLogP of 1.35, 5 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]ethyl]-6-(dimethylamino)-3-(fluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).