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

C17H25F2N5O2 — CID 138375033

IUPAC1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(F)F)cc1)N1NC(CO)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H25F2N5O2/c1-9(10-4-6-11(7-5-10)14(18)19)24-15-13(12(8-25)22-24)16(26)21-17(20-15)23(2)3/h4-7,9,12-15,17,20,22,25H,8H2,1-3H3,(H,21,26)
InChIKeyHBEZIBHIBIDSMC-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.37
Rot. Bonds5

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

1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375033) has the molecular formula C17H25F2N5O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-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-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375033
Molecular FormulaC17H25F2N5O2
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(c1ccc(C(F)F)cc1)N1NC(CO)C2C(=O)NC(N(C)C)NC21
InChIInChI=1S/C17H25F2N5O2/c1-9(10-4-6-11(7-5-10)14(18)19)24-15-13(12(8-25)22-24)16(26)21-17(20-15)23(2)3/h4-7,9,12-15,17,20,22,25H,8H2,1-3H3,(H,21,26)
InChIKeyHBEZIBHIBIDSMC-UHFFFAOYSA-N
XLogP0.37
TPSA79.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-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]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-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-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375033) is 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(c1ccc(C(F)F)cc1)N1NC(CO)C2C(=O)NC(N(C)C)NC21.
What is the InChIKey of 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is HBEZIBHIBIDSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N5O2/c1-9(10-4-6-11(7-5-10)14(18)19)24-15-13(12(8-25)22-24)16(26)21-17(20-15)23(2)3/h4-7,9,12-15,17,20,22,25H,8H2,1-3H3,(H,21,26).
What are the key properties of 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 369.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethyl)phenyl]ethyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).