(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile

C32H22N4S — CID 6197071

About (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 6197071) has the molecular formula C32H22N4S and a molecular weight of 494.62 g/mol. Its IUPAC name is (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile
• PubChem CID: 6197071
• Molecular Formula: C32H22N4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.16
• IUPAC Name: (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3cccc4ccccc34)n2)cc1
• InChI: InChI=1S/C32H22N4S/c1-22-14-16-24(17-15-22)30-21-37-32(34-30)25(19-33)18-26-20-36(27-10-3-2-4-11-27)35-31(26)29-13-7-9-23-8-5-6-12-28(23)29/h2-18,20-21H,1H3/b25-18+
• InChIKey: WSJVJZMTBXIKEG-XIEYBQDHSA-N
• XLogP: 8.19
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	8.19
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)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 6197071) is (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C/c3cn(-c4ccccc4)nc3-c3cccc4ccccc34)n2)cc1.

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

The InChIKey is WSJVJZMTBXIKEG-XIEYBQDHSA-N. The full InChI is InChI=1S/C32H22N4S/c1-22-14-16-24(17-15-22)30-21-37-32(34-30)25(19-33)18-26-20-36(27-10-3-2-4-11-27)35-31(26)29-13-7-9-23-8-5-6-12-28(23)29/h2-18,20-21H,1H3/b25-18+.

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

(E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 494.62 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(3-naphthalen-1-yl-1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 6197071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).