(2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

C19H20ClN3O4S — CID 164872214

About (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one

(2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (PubChem CID 164872214) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• PubChem CID: 164872214
• Molecular Formula: C19H20ClN3O4S
• Molecular Weight: 421.91 g/mol
• Exact Mass: 421.09
• IUPAC Name: (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one
• SMILES: C=C/C(=C\C)S(=O)(=O)n1cc2c(n1)CN(C(=O)[C@H](CO)c1ccccc1Cl)C2
• InChI: InChI=1S/C19H20ClN3O4S/c1-3-14(4-2)28(26,27)23-10-13-9-22(11-18(13)21-23)19(25)16(12-24)15-7-5-6-8-17(15)20/h3-8,10,16,24H,1,9,11-12H2,2H3/b14-4+/t16-/m1/s1
• InChIKey: ZHPNRFMAZUXDJN-LDJMWSSVSA-N
• XLogP: 2.42
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.91
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?

The IUPAC name of (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one (CID 164872214) is (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one.

What is the SMILES notation for (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?

The canonical SMILES for (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is C=C/C(=C\C)S(=O)(=O)n1cc2c(n1)CN(C(=O)[C@H](CO)c1ccccc1Cl)C2.

What is the InChIKey of (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?

The InChIKey is ZHPNRFMAZUXDJN-LDJMWSSVSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-3-14(4-2)28(26,27)23-10-13-9-22(11-18(13)21-23)19(25)16(12-24)15-7-5-6-8-17(15)20/h3-8,10,16,24H,1,9,11-12H2,2H3/b14-4+/t16-/m1/s1.

What are the key properties of (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one?

(2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one has a molecular weight of 421.91 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-chlorophenyl)-3-hydroxy-1-[2-[(3E)-penta-1,3-dien-3-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 164872214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).