2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile

C23H16BrN5OS — CID 3117077

About 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile

2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile (PubChem CID 3117077) has the molecular formula C23H16BrN5OS and a molecular weight of 490.39 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile
• PubChem CID: 3117077
• Molecular Formula: C23H16BrN5OS
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.03
• IUPAC Name: 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile
• SMILES: Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
• InChI: InChI=1S/C23H16BrN5OS/c1-14-20(21(17(11-25)12-26)16-7-9-18(24)10-8-16)22(30)29(28-14)23-27-13-19(31-23)15-5-3-2-4-6-15/h2-10,13,17,21,28H,1H3
• InChIKey: QTVFNUICLHWCHG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 98.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile?

The IUPAC name of 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile (CID 3117077) is 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile.

What is the SMILES notation for 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile?

The canonical SMILES for 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile is Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N.

What is the InChIKey of 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile?

The InChIKey is QTVFNUICLHWCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN5OS/c1-14-20(21(17(11-25)12-26)16-7-9-18(24)10-8-16)22(30)29(28-14)23-27-13-19(31-23)15-5-3-2-4-6-15/h2-10,13,17,21,28H,1H3.

What are the key properties of 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile?

2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile has a molecular weight of 490.39 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)-[5-methyl-3-oxo-2-(5-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]methyl]propanedinitrile is sourced from PubChem (CID 3117077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).