1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide

C17H17N5O3 — CID 139412478

About 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide

1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide (PubChem CID 139412478) has the molecular formula C17H17N5O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide
• PubChem CID: 139412478
• Molecular Formula: C17H17N5O3
• Molecular Weight: 342.37 g/mol
• Exact Mass: 342.15
• IUPAC Name: 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide
• SMILES: [2H]C([2H])([2H])c1nc(-c2ccc3c(c2)OC[C@H]3NC(=O)c2cn(C)nc2C)no1
• InChI: InChI=1S/C17H17N5O3/c1-9-13(7-22(3)20-9)17(23)19-14-8-24-15-6-11(4-5-12(14)15)16-18-10(2)25-21-16/h4-7,14H,8H2,1-3H3,(H,19,23)/t14-/m1/s1/i2D3
• InChIKey: FMHWRLREBPVLIH-ROXCVRLESA-N
• XLogP: 1.95
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.37
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide (CID 139412478) is 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide is [2H]C([2H])([2H])c1nc(-c2ccc3c(c2)OC[C@H]3NC(=O)c2cn(C)nc2C)no1.

What is the InChIKey of 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide?

The InChIKey is FMHWRLREBPVLIH-ROXCVRLESA-N. The full InChI is InChI=1S/C17H17N5O3/c1-9-13(7-22(3)20-9)17(23)19-14-8-24-15-6-11(4-5-12(14)15)16-18-10(2)25-21-16/h4-7,14H,8H2,1-3H3,(H,19,23)/t14-/m1/s1/i2D3.

What are the key properties of 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide?

1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-N-[(3S)-6-[5-(trideuteriomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1-benzofuran-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 139412478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).