4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

C20H23ClF3N3O6S — CID 11307025

About 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one

4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (PubChem CID 11307025) has the molecular formula C20H23ClF3N3O6S and a molecular weight of 525.93 g/mol. Its IUPAC name is 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
• PubChem CID: 11307025
• Molecular Formula: C20H23ClF3N3O6S
• Molecular Weight: 525.93 g/mol
• Exact Mass: 525.09
• IUPAC Name: 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one
• SMILES: CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCO[C@@H]([C@](C)(O)C(F)(F)F)C3)c2Cl)c1=O
• InChI: InChI=1S/C20H23ClF3N3O6S/c1-4-27-18(29)12(9-25-27)17(28)11-5-6-13(34(3,31)32)16(15(11)21)26-7-8-33-14(10-26)19(2,30)20(22,23)24/h5-6,9,14,25,30H,4,7-8,10H2,1-3H3/t14-,19+/m1/s1
• InChIKey: REVAKDRSHSGBFG-KUHUBIRLSA-N
• XLogP: 2.00
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.93
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?

The IUPAC name of 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one (CID 11307025) is 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one.

What is the SMILES notation for 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?

The canonical SMILES for 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is CCn1[nH]cc(C(=O)c2ccc(S(C)(=O)=O)c(N3CCO[C@@H]([C@](C)(O)C(F)(F)F)C3)c2Cl)c1=O.

What is the InChIKey of 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?

The InChIKey is REVAKDRSHSGBFG-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H23ClF3N3O6S/c1-4-27-18(29)12(9-25-27)17(28)11-5-6-13(34(3,31)32)16(15(11)21)26-7-8-33-14(10-26)19(2,30)20(22,23)24/h5-6,9,14,25,30H,4,7-8,10H2,1-3H3/t14-,19+/m1/s1.

What are the key properties of 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one?

4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one has a molecular weight of 525.93 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-4-methylsulfonyl-3-[(2R)-2-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]morpholin-4-yl]benzoyl]-2-ethyl-1H-pyrazol-3-one is sourced from PubChem (CID 11307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).