1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one

C23H20N4O2S — CID 58506077

IUPAC1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1noc(C2=Cc3cc(-c4cc(C(=O)CCc5cccs5)nn4C)ccc3C2)n1
InChIInChI=1S/C23H20N4O2S/c1-14-24-23(29-26-14)18-10-15-5-6-16(11-17(15)12-18)21-13-20(25-27(21)2)22(28)8-7-19-4-3-9-30-19/h3-6,9,11-13H,7-8,10H2,1-2H3
InChIKeyRUPGSMZHDWCOEA-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.75
Rot. Bonds6

About 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one

1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 58506077) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID58506077
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1noc(C2=Cc3cc(-c4cc(C(=O)CCc5cccs5)nn4C)ccc3C2)n1
InChIInChI=1S/C23H20N4O2S/c1-14-24-23(29-26-14)18-10-15-5-6-16(11-17(15)12-18)21-13-20(25-27(21)2)22(28)8-7-19-4-3-9-30-19/h3-6,9,11-13H,7-8,10H2,1-2H3
InChIKeyRUPGSMZHDWCOEA-UHFFFAOYSA-N
XLogP4.75
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one (CID 58506077) is 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one is Cc1noc(C2=Cc3cc(-c4cc(C(=O)CCc5cccs5)nn4C)ccc3C2)n1.
What is the InChIKey of 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is RUPGSMZHDWCOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c1-14-24-23(29-26-14)18-10-15-5-6-16(11-17(15)12-18)21-13-20(25-27(21)2)22(28)8-7-19-4-3-9-30-19/h3-6,9,11-13H,7-8,10H2,1-2H3.
What are the key properties of 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one?
1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 416.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 58506077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).