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

C14H13ClN4OS — CID 135402899

IUPAC1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc(Cl)cc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H13ClN4OS/c1-7-6-9(15)4-5-10(7)19-12-11(14(18-19)21-3)13(20)17-8(2)16-12/h4-6H,1-3H3,(H,16,17,20)
InChIKeyIIYBBYSGVXUMCE-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.10
Rot. Bonds2

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

1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402899) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402899
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2ccc(Cl)cc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C14H13ClN4OS/c1-7-6-9(15)4-5-10(7)19-12-11(14(18-19)21-3)13(20)17-8(2)16-12/h4-6H,1-3H3,(H,16,17,20)
InChIKeyIIYBBYSGVXUMCE-UHFFFAOYSA-N
XLogP3.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.10
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. 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
3-(methylsulfanyl)-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402922
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 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402899) is 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2ccc(Cl)cc2C)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is IIYBBYSGVXUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-7-6-9(15)4-5-10(7)19-12-11(14(18-19)21-3)13(20)17-8(2)16-12/h4-6H,1-3H3,(H,16,17,20).
What are the key properties of 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 320.81 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-6-methyl-3-methylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).