3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H19F2N5O — CID 178026663

IUPAC3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCC(n2nc(C(F)F)c3c(=O)[nH]c(C)nc32)CC1
InChIInChI=1S/C14H19F2N5O/c1-3-20-6-4-9(5-7-20)21-13-10(11(19-21)12(15)16)14(22)18-8(2)17-13/h9,12H,3-7H2,1-2H3,(H,17,18,22)
InChIKeySTTBFBYDLOPSAR-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.02
Rot. Bonds3

About 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 178026663) has the molecular formula C14H19F2N5O and a molecular weight of 311.34 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID178026663
Molecular FormulaC14H19F2N5O
Molecular Weight311.34 g/mol
Exact Mass311.16
IUPAC Name3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCN1CCC(n2nc(C(F)F)c3c(=O)[nH]c(C)nc32)CC1
InChIInChI=1S/C14H19F2N5O/c1-3-20-6-4-9(5-7-20)21-13-10(11(19-21)12(15)16)14(22)18-8(2)17-13/h9,12H,3-7H2,1-2H3,(H,17,18,22)
InChIKeySTTBFBYDLOPSAR-UHFFFAOYSA-N
XLogP2.02
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 178026663) is 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCN1CCC(n2nc(C(F)F)c3c(=O)[nH]c(C)nc32)CC1.
What is the InChIKey of 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is STTBFBYDLOPSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O/c1-3-20-6-4-9(5-7-20)21-13-10(11(19-21)12(15)16)14(22)18-8(2)17-13/h9,12H,3-7H2,1-2H3,(H,17,18,22).
What are the key properties of 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(1-ethylpiperidin-4-yl)-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 178026663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).