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

C12H7Cl3N4O — CID 135402919

IUPAC6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H7Cl3N4O/c1-5-17-11-7(12(20)18-5)4-16-19(11)10-8(14)2-6(13)3-9(10)15/h2-4H,1H3,(H,17,18,20)
InChIKeyXUBDVXOHGQSAHX-UHFFFAOYSA-N
MW329.57 g/mol
LogP3.38
Rot. Bonds1

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

6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402919) has the molecular formula C12H7Cl3N4O and a molecular weight of 329.57 g/mol. Its IUPAC name is 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402919
Molecular FormulaC12H7Cl3N4O
Molecular Weight329.57 g/mol
Exact Mass327.97
IUPAC Name6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(cnn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H7Cl3N4O/c1-5-17-11-7(12(20)18-5)4-16-19(11)10-8(14)2-6(13)3-9(10)15/h2-4H,1H3,(H,17,18,20)
InChIKeyXUBDVXOHGQSAHX-UHFFFAOYSA-N
XLogP3.38
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bay 73-6691
CID 135541419
2-((1-(3-Chlorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)propanamide
CID 135398509
5-amino-1-(3-chlorophenyl)-1H-pyrazole-4-carboxamide
CID 2578228
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
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19i
CID 135402958
BAY 73-6691 racemate
CID 135495130
6-methyl-1-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135401776
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 21
CID 135402927
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18a
CID 135402933

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402919) is 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(cnn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XUBDVXOHGQSAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N4O/c1-5-17-11-7(12(20)18-5)4-16-19(11)10-8(14)2-6(13)3-9(10)15/h2-4H,1H3,(H,17,18,20).
What are the key properties of 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 329.57 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).