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

C13H9Cl3N4O — CID 135402918

IUPAC3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O/c1-5-10-12(17-6(2)18-13(10)21)20(19-5)11-8(15)3-7(14)4-9(11)16/h3-4H,1-2H3,(H,17,18,21)
InChIKeyZXBYTVYUILLVEF-UHFFFAOYSA-N
MW343.60 g/mol
LogP3.69
Rot. Bonds1

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

3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402918) has the molecular formula C13H9Cl3N4O and a molecular weight of 343.60 g/mol. Its IUPAC name is 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402918
Molecular FormulaC13H9Cl3N4O
Molecular Weight343.60 g/mol
Exact Mass341.98
IUPAC Name3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C13H9Cl3N4O/c1-5-10-12(17-6(2)18-13(10)21)20(19-5)11-8(15)3-7(14)4-9(11)16/h3-4H,1-2H3,(H,17,18,21)
InChIKeyZXBYTVYUILLVEF-UHFFFAOYSA-N
XLogP3.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.60
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402910
3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402917
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18b
CID 135402926
6-benzyl-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402947
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19d
CID 135402953
6-[(3-aminophenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402957
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19i
CID 135402958
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19k
CID 135402960
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19n
CID 135402963
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19o
CID 135402964
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 23
CID 135402975
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 24a
CID 135402976

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402918) is 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(C)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZXBYTVYUILLVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4O/c1-5-10-12(17-6(2)18-13(10)21)20(19-5)11-8(15)3-7(14)4-9(11)16/h3-4H,1-2H3,(H,17,18,21).
What are the key properties of 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 343.60 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).