3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C15H13Cl3N4O — CID 135402926

IUPAC3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(c(CC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13Cl3N4O/c1-3-10-12-14(19-11(4-2)20-15(12)23)22(21-10)13-8(17)5-7(16)6-9(13)18/h5-6H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyDXPOPWAXDIQCHR-UHFFFAOYSA-N
MW371.66 g/mol
LogP4.19
Rot. Bonds3

About 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402926) has the molecular formula C15H13Cl3N4O and a molecular weight of 371.66 g/mol. Its IUPAC name is 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402926
Molecular FormulaC15H13Cl3N4O
Molecular Weight371.66 g/mol
Exact Mass370.02
IUPAC Name3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCc1nc2c(c(CC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C15H13Cl3N4O/c1-3-10-12-14(19-11(4-2)20-15(12)23)22(21-10)13-8(17)5-7(16)6-9(13)18/h5-6H,3-4H2,1-2H3,(H,19,20,23)
InChIKeyDXPOPWAXDIQCHR-UHFFFAOYSA-N
XLogP4.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.66
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402926) is 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCc1nc2c(c(CC)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DXPOPWAXDIQCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N4O/c1-3-10-12-14(19-11(4-2)20-15(12)23)22(21-10)13-8(17)5-7(16)6-9(13)18/h5-6H,3-4H2,1-2H3,(H,19,20,23).
What are the key properties of 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 371.66 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).