6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

C20H13BrN6O2S — CID 50837017

IUPAC6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2nc(-c3cccc(Br)c3)no2)n1-c1ccccc1
InChIInChI=1S/C20H13BrN6O2S/c21-13-6-4-5-12(9-13)17-23-16(29-26-17)11-30-20-24-18-15(10-22-25-18)19(28)27(20)14-7-2-1-3-8-14/h1-10H,11H2,(H,22,25)
InChIKeyQQSGMXHYVZVJSC-UHFFFAOYSA-N
MW481.34 g/mol
LogP4.21
Rot. Bonds5

About 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 50837017) has the molecular formula C20H13BrN6O2S and a molecular weight of 481.34 g/mol. Its IUPAC name is 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID50837017
Molecular FormulaC20H13BrN6O2S
Molecular Weight481.34 g/mol
Exact Mass480.00
IUPAC Name6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cn[nH]c2nc(SCc2nc(-c3cccc(Br)c3)no2)n1-c1ccccc1
InChIInChI=1S/C20H13BrN6O2S/c21-13-6-4-5-12(9-13)17-23-16(29-26-17)11-30-20-24-18-15(10-22-25-18)19(28)27(20)14-7-2-1-3-8-14/h1-10H,11H2,(H,22,25)
InChIKeyQQSGMXHYVZVJSC-UHFFFAOYSA-N
XLogP4.21
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
4-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanylmethyl]benzoic acid
CID 3512349
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921033
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one
CID 9474123
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
5-(4-bromophenyl)-6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 4052973
5-(4-chloro-3-methylphenyl)-6-[(2-methylphenyl)methylsulfanyl]-1H-pyrazolo[5,4-d]pyrimidin-4-one
CID 3609695
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
N-(2,6-dimethylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857416
N-(3-chlorophenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857433

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one (CID 50837017) is 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cn[nH]c2nc(SCc2nc(-c3cccc(Br)c3)no2)n1-c1ccccc1.
What is the InChIKey of 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QQSGMXHYVZVJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN6O2S/c21-13-6-4-5-12(9-13)17-23-16(29-26-17)11-30-20-24-18-15(10-22-25-18)19(28)27(20)14-7-2-1-3-8-14/h1-10H,11H2,(H,22,25).
What are the key properties of 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 481.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 50837017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).