[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C24H21ClN4O3S — CID 2119493

About [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 2119493) has the molecular formula C24H21ClN4O3S and a molecular weight of 480.98 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
• PubChem CID: 2119493
• Molecular Formula: C24H21ClN4O3S
• Molecular Weight: 480.98 g/mol
• Exact Mass: 480.10
• IUPAC Name: [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)/t16-/m0/s1
• InChIKey: LCUWYRQUASIJRH-INIZCTEOSA-N
• XLogP: 5.20
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 2119493) is [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The InChIKey is LCUWYRQUASIJRH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21ClN4O3S/c1-15-20(21(25)29(28-15)13-17-9-5-3-6-10-17)23(31)32-16(2)22(30)27-24-26-19(14-33-24)18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,27,30)/t16-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 480.98 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2119493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).