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

C12H7Cl3N4OS — CID 135402922

IUPAC3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc[nH]c(=O)c12
InChIInChI=1S/C12H7Cl3N4OS/c1-21-12-8-10(16-4-17-11(8)20)19(18-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3,(H,16,17,20)
InChIKeyKUOCASJKLHYCHF-UHFFFAOYSA-N
MW361.64 g/mol
LogP3.79
Rot. Bonds2

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

3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402922) has the molecular formula C12H7Cl3N4OS and a molecular weight of 361.64 g/mol. Its IUPAC name is 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402922
Molecular FormulaC12H7Cl3N4OS
Molecular Weight361.64 g/mol
Exact Mass359.94
IUPAC Name3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc[nH]c(=O)c12
InChIInChI=1S/C12H7Cl3N4OS/c1-21-12-8-10(16-4-17-11(8)20)19(18-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3,(H,16,17,20)
InChIKeyKUOCASJKLHYCHF-UHFFFAOYSA-N
XLogP3.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17d
CID 135402925
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17h
CID 135402934
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17j
CID 135402937
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17k
CID 135402938
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17p
CID 135402948
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-methyl-3-(methylsulfanyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402887
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4s
CID 135402906
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4t
CID 135402907
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17b
CID 135402923
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 17c
CID 135402924
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 20f
CID 135402931

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402922) is 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc[nH]c(=O)c12.
What is the InChIKey of 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KUOCASJKLHYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N4OS/c1-21-12-8-10(16-4-17-11(8)20)19(18-12)9-6(14)2-5(13)3-7(9)15/h2-4H,1H3,(H,16,17,20).
What are the key properties of 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 361.64 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).