(E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C24H20N4S — CID 9342400

About (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 9342400) has the molecular formula C24H20N4S and a molecular weight of 396.52 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 9342400
• Molecular Formula: C24H20N4S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.14
• IUPAC Name: (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1cccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)c2nc(C)cs2)c1
• InChI: InChI=1S/C24H20N4S/c1-17-7-6-10-20(11-17)23-22(12-21(13-25)24-26-18(2)16-29-24)15-28(27-23)14-19-8-4-3-5-9-19/h3-12,15-16H,14H2,1-2H3/b21-12+
• InChIKey: LHJQUWCVSDCPDZ-CIAFOILYSA-N
• XLogP: 5.74
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 9342400) is (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1cccc(-c2nn(Cc3ccccc3)cc2/C=C(\C#N)c2nc(C)cs2)c1.

What is the InChIKey of (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is LHJQUWCVSDCPDZ-CIAFOILYSA-N. The full InChI is InChI=1S/C24H20N4S/c1-17-7-6-10-20(11-17)23-22(12-21(13-25)24-26-18(2)16-29-24)15-28(27-23)14-19-8-4-3-5-9-19/h3-12,15-16H,14H2,1-2H3/b21-12+.

What are the key properties of (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 396.52 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 9342400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).