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

C18H13ClN4OS — CID 135498660

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H13ClN4OS/c19-13-8-6-12(7-9-13)11-25-18-21-16-15(17(24)22-18)10-20-23(16)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,22,24)
InChIKeyTYQTXGGZESUDPU-UHFFFAOYSA-N
MW368.85 g/mol
LogP4.05
Rot. Bonds4

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

6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135498660) has the molecular formula C18H13ClN4OS and a molecular weight of 368.85 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135498660
Molecular FormulaC18H13ClN4OS
Molecular Weight368.85 g/mol
Exact Mass368.05
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H13ClN4OS/c19-13-8-6-12(7-9-13)11-25-18-21-16-15(17(24)22-18)10-20-23(16)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,22,24)
InChIKeyTYQTXGGZESUDPU-UHFFFAOYSA-N
XLogP4.05
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-benzylsulfanyl-1-(4-chlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135526681
4-[6-[(4-chlorophenyl)methylsulfanyl]-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135749298
6-[(4-chlorophenyl)methylsulfanyl]-1-(3,4-dimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135521893
6-[(2,4-dichlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135883521
1-(4-methylphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135529304
1-(3-chlorophenyl)-6-[(3,4-dichlorophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637477
1-(4-chlorophenyl)-6-[(3-nitrophenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 86261713
6-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135759789
1-(4-fluorophenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135423587
6-[(3,4-dichlorophenyl)methylsulfanyl]-1-(3-methylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637990
1-(4-methoxyphenyl)-6-[(4-methylphenyl)methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637709
1-(3-chlorophenyl)-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136637443

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135498660) is 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TYQTXGGZESUDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4OS/c19-13-8-6-12(7-9-13)11-25-18-21-16-15(17(24)22-18)10-20-23(16)14-4-2-1-3-5-14/h1-10H,11H2,(H,21,22,24).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 368.85 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135498660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).