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

C18H11Cl3N4O — CID 135402914

IUPAC6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C18H11Cl3N4O/c1-9-22-17-14(18(26)23-9)15(10-5-3-2-4-6-10)24-25(17)16-12(20)7-11(19)8-13(16)21/h2-8H,1H3,(H,22,23,26)
InChIKeyJPZJCDRKNJQPEC-UHFFFAOYSA-N
MW405.67 g/mol
LogP5.04
Rot. Bonds2

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

6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402914) has the molecular formula C18H11Cl3N4O and a molecular weight of 405.67 g/mol. Its IUPAC name is 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402914
Molecular FormulaC18H11Cl3N4O
Molecular Weight405.67 g/mol
Exact Mass404.00
IUPAC Name6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C18H11Cl3N4O/c1-9-22-17-14(18(26)23-9)15(10-5-3-2-4-6-10)24-25(17)16-12(20)7-11(19)8-13(16)21/h2-8H,1H3,(H,22,23,26)
InChIKeyJPZJCDRKNJQPEC-UHFFFAOYSA-N
XLogP5.04
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402914) is 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(-c3ccccc3)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JPZJCDRKNJQPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N4O/c1-9-22-17-14(18(26)23-9)15(10-5-3-2-4-6-10)24-25(17)16-12(20)7-11(19)8-13(16)21/h2-8H,1H3,(H,22,23,26).
What are the key properties of 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 405.67 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).