2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole

C21H16N4OS — CID 139217554

IUPAC2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)o2)cc1
InChIInChI=1S/C21H16N4OS/c1-13-8-10-15(11-9-13)19-22-23-20(26-19)18-12-17-14(2)24-25(21(17)27-18)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyNQUPFMWNTCLZMU-UHFFFAOYSA-N
MW372.45 g/mol
LogP5.42
Rot. Bonds3

About 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole

2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole (PubChem CID 139217554) has the molecular formula C21H16N4OS and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole
PubChem CID139217554
Molecular FormulaC21H16N4OS
Molecular Weight372.45 g/mol
Exact Mass372.10
IUPAC Name2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)o2)cc1
InChIInChI=1S/C21H16N4OS/c1-13-8-10-15(11-9-13)19-22-23-20(26-19)18-12-17-14(2)24-25(21(17)27-18)16-6-4-3-5-7-16/h3-12H,1-2H3
InChIKeyNQUPFMWNTCLZMU-UHFFFAOYSA-N
XLogP5.42
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole (CID 139217554) is 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(-c3cc4c(C)nn(-c5ccccc5)c4s3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole?
The InChIKey is NQUPFMWNTCLZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4OS/c1-13-8-10-15(11-9-13)19-22-23-20(26-19)18-12-17-14(2)24-25(21(17)27-18)16-6-4-3-5-7-16/h3-12H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole has a molecular weight of 372.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 139217554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).