[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

C25H27ClN4O6S — CID 98405946

About [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate

[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 98405946) has the molecular formula C25H27ClN4O6S and a molecular weight of 547.03 g/mol. Its IUPAC name is [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
• PubChem CID: 98405946
• Molecular Formula: C25H27ClN4O6S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.13
• IUPAC Name: [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C25H27ClN4O6S/c1-17-22(23(26)30(28-17)16-19-6-4-3-5-7-19)25(32)36-18(2)24(31)27-20-8-10-21(11-9-20)37(33,34)29-12-14-35-15-13-29/h3-11,18H,12-16H2,1-2H3,(H,27,31)/t18-/m0/s1
• InChIKey: WXAAEKHJNZGFFM-SFHVURJKSA-N
• XLogP: 3.10
• TPSA: 119.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The IUPAC name of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 98405946) is [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate.

What is the SMILES notation for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The canonical SMILES for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

The InChIKey is WXAAEKHJNZGFFM-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27ClN4O6S/c1-17-22(23(26)30(28-17)16-19-6-4-3-5-7-19)25(32)36-18(2)24(31)27-20-8-10-21(11-9-20)37(33,34)29-12-14-35-15-13-29/h3-11,18H,12-16H2,1-2H3,(H,27,31)/t18-/m0/s1.

What are the key properties of [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate?

[(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 547.03 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 98405946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).