methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

C19H23N6O2S+ — CID 9322310

About methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium

methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (PubChem CID 9322310) has the molecular formula C19H23N6O2S+ and a molecular weight of 399.50 g/mol. Its IUPAC name is methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

Molecular Properties

• Compound Name: methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
• PubChem CID: 9322310
• Molecular Formula: C19H23N6O2S+
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.16
• IUPAC Name: methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
• SMILES: C[NH+](Cc1cnn(-c2ccccc2)c1)Cn1nc(CN2CCCC2=O)oc1=S
• InChI: InChI=1S/C19H22N6O2S/c1-22(11-15-10-20-24(12-15)16-6-3-2-4-7-16)14-25-19(28)27-17(21-25)13-23-9-5-8-18(23)26/h2-4,6-7,10,12H,5,8-9,11,13-14H2,1H3/p+1
• InChIKey: OERKRXRJCDXJHF-UHFFFAOYSA-O
• XLogP: 1.19
• TPSA: 73.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The IUPAC name of methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium (CID 9322310) is methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium.

What is the SMILES notation for methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The canonical SMILES for methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is C[NH+](Cc1cnn(-c2ccccc2)c1)Cn1nc(CN2CCCC2=O)oc1=S.

What is the InChIKey of methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

The InChIKey is OERKRXRJCDXJHF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N6O2S/c1-22(11-15-10-20-24(12-15)16-6-3-2-4-7-16)14-25-19(28)27-17(21-25)13-23-9-5-8-18(23)26/h2-4,6-7,10,12H,5,8-9,11,13-14H2,1H3/p+1.

What are the key properties of methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium?

methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium has a molecular weight of 399.50 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium is sourced from PubChem (CID 9322310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).