1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C19H21F3N4O4S — CID 147739449

About 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 147739449) has the molecular formula C19H21F3N4O4S and a molecular weight of 458.46 g/mol. Its IUPAC name is 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• PubChem CID: 147739449
• Molecular Formula: C19H21F3N4O4S
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.12
• IUPAC Name: 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• SMILES: C[C@H]1Cn2ncc(S(=O)(=O)N3CC[C@@H](O)C3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C19H21F3N4O4S/c1-11-8-26-16(17(7-23-26)31(29,30)24-3-2-13(27)9-24)10-25(11)18(28)6-12-4-14(20)19(22)15(21)5-12/h4-5,7,11,13,27H,2-3,6,8-10H2,1H3/t11-,13+/m0/s1
• InChIKey: HAAFLHGATPKFOD-WCQYABFASA-N
• XLogP: 1.03
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The IUPAC name of 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 147739449) is 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

What is the SMILES notation for 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The canonical SMILES for 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is C[C@H]1Cn2ncc(S(=O)(=O)N3CC[C@@H](O)C3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The InChIKey is HAAFLHGATPKFOD-WCQYABFASA-N. The full InChI is InChI=1S/C19H21F3N4O4S/c1-11-8-26-16(17(7-23-26)31(29,30)24-3-2-13(27)9-24)10-25(11)18(28)6-12-4-14(20)19(22)15(21)5-12/h4-5,7,11,13,27H,2-3,6,8-10H2,1H3/t11-,13+/m0/s1.

What are the key properties of 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 458.46 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 147739449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).