2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile

C24H21N5S — CID 4830744

About 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 4830744) has the molecular formula C24H21N5S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
• PubChem CID: 4830744
• Molecular Formula: C24H21N5S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile
• SMILES: Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C(C#N)c1nc2ccccc2s1
• InChI: InChI=1S/C24H21N5S/c1-17-20(15-18(16-25)23-26-21-11-5-6-12-22(21)30-23)24(28-13-7-8-14-28)29(27-17)19-9-3-2-4-10-19/h2-6,9-12,15H,7-8,13-14H2,1H3
• InChIKey: LXBYOFSPCDTXJM-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 57.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile (CID 4830744) is 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=C(C#N)c1nc2ccccc2s1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?

The InChIKey is LXBYOFSPCDTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5S/c1-17-20(15-18(16-25)23-26-21-11-5-6-12-22(21)30-23)24(28-13-7-8-14-28)29(27-17)19-9-3-2-4-10-19/h2-6,9-12,15H,7-8,13-14H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 411.53 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 4830744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).