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

C20H17ClN4OS — CID 136637615

IUPAC6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCc4cccc(Cl)c4)nc32)c1C
InChIInChI=1S/C20H17ClN4OS/c1-12-5-3-8-17(13(12)2)25-18-16(10-22-25)19(26)24-20(23-18)27-11-14-6-4-7-15(21)9-14/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyHFVLTJWPZMHICT-UHFFFAOYSA-N
MW396.90 g/mol
LogP4.67
Rot. Bonds4

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

6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 136637615) has the molecular formula C20H17ClN4OS and a molecular weight of 396.90 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID136637615
Molecular FormulaC20H17ClN4OS
Molecular Weight396.90 g/mol
Exact Mass396.08
IUPAC Name6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cccc(-n2ncc3c(=O)[nH]c(SCc4cccc(Cl)c4)nc32)c1C
InChIInChI=1S/C20H17ClN4OS/c1-12-5-3-8-17(13(12)2)25-18-16(10-22-25)19(26)24-20(23-18)27-11-14-6-4-7-15(21)9-14/h3-10H,11H2,1-2H3,(H,23,24,26)
InChIKeyHFVLTJWPZMHICT-UHFFFAOYSA-N
XLogP4.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
2-[[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 136637506
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
6-[(2,5-dimethylphenyl)methylsulfanyl]-1-(2-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637831
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135498660
1-(4-methoxyphenyl)-6-[(3-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637707
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
2-[[1-(2-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 136637770

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 136637615) is 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1cccc(-n2ncc3c(=O)[nH]c(SCc4cccc(Cl)c4)nc32)c1C.
What is the InChIKey of 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HFVLTJWPZMHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS/c1-12-5-3-8-17(13(12)2)25-18-16(10-22-25)19(26)24-20(23-18)27-11-14-6-4-7-15(21)9-14/h3-10H,11H2,1-2H3,(H,23,24,26).
What are the key properties of 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 396.90 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methylsulfanyl]-1-(2,3-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 136637615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).