3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

C21H16N6OS — CID 38867066

IUPAC3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSc3ncnc4c3cnn4-c3ccccc3)n2)cc1
InChIInChI=1S/C21H16N6OS/c1-3-7-15(8-4-1)11-18-25-19(28-26-18)13-29-21-17-12-24-27(20(17)22-14-23-21)16-9-5-2-6-10-16/h1-10,12,14H,11,13H2
InChIKeyPBLZTORCORVTSI-UHFFFAOYSA-N
MW400.47 g/mol
LogP4.08
Rot. Bonds6

About 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole

3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 38867066) has the molecular formula C21H16N6OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID38867066
Molecular FormulaC21H16N6OS
Molecular Weight400.47 g/mol
Exact Mass400.11
IUPAC Name3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESc1ccc(Cc2noc(CSc3ncnc4c3cnn4-c3ccccc3)n2)cc1
InChIInChI=1S/C21H16N6OS/c1-3-7-15(8-4-1)11-18-25-19(28-26-18)13-29-21-17-12-24-27(20(17)22-14-23-21)16-9-5-2-6-10-16/h1-10,12,14H,11,13H2
InChIKeyPBLZTORCORVTSI-UHFFFAOYSA-N
XLogP4.08
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(furan-2-yl)-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 55551341
3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-5-thiophen-2-yl-1,2,4-oxadiazole
CID 46644813
3-[[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78846673
2-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 112797709
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
8-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]quinoline
CID 37133707
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 8852385
4-[2-(1,3-dioxolan-2-yl)ethylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 7199646
3-benzyl-5-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 38870378
N-phenyl-3-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzamide
CID 55861691
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 32793666
4-[[1-[4-(difluoromethoxy)phenyl]tetrazol-5-yl]methylsulfanyl]-1-phenylpyrazolo[5,4-d]pyrimidine
CID 52727162

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole (CID 38867066) is 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is c1ccc(Cc2noc(CSc3ncnc4c3cnn4-c3ccccc3)n2)cc1.
What is the InChIKey of 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is PBLZTORCORVTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6OS/c1-3-7-15(8-4-1)11-18-25-19(28-26-18)13-29-21-17-12-24-27(20(17)22-14-23-21)16-9-5-2-6-10-16/h1-10,12,14H,11,13H2.
What are the key properties of 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 400.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 38867066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).