2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

C22H16N4S — CID 4704660

About 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 4704660) has the molecular formula C22H16N4S and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
• PubChem CID: 4704660
• Molecular Formula: C22H16N4S
• Molecular Weight: 368.47 g/mol
• Exact Mass: 368.11
• IUPAC Name: 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(C(C#N)=Cc3cn[nH]c3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C22H16N4S/c1-15-7-9-16(10-8-15)20-14-27-22(25-20)18(12-23)11-19-13-24-26-21(19)17-5-3-2-4-6-17/h2-11,13-14H,1H3,(H,24,26)
• InChIKey: OCAWCFBLPPNMRX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 65.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.47
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?

The IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 4704660) is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?

The canonical SMILES for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=Cc3cn[nH]c3-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?

The InChIKey is OCAWCFBLPPNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4S/c1-15-7-9-16(10-8-15)20-14-27-22(25-20)18(12-23)11-19-13-24-26-21(19)17-5-3-2-4-6-17/h2-11,13-14H,1H3,(H,24,26).

What are the key properties of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 368.47 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 4704660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).