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

C19H20F3N3O4S — CID 153236923

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

1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 153236923) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• PubChem CID: 153236923
• Molecular Formula: C19H20F3N3O4S
• Molecular Weight: 443.45 g/mol
• Exact Mass: 443.11
• IUPAC Name: 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-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)C3CCOC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C19H20F3N3O4S/c1-11-8-25-16(17(7-23-25)30(27,28)13-2-3-29-10-13)9-24(11)18(26)6-12-4-14(20)19(22)15(21)5-12/h4-5,7,11,13H,2-3,6,8-10H2,1H3/t11-,13?/m0/s1
• InChIKey: WQRDHLOOYKGXST-AMGKYWFPSA-N
• XLogP: 1.84
• TPSA: 81.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.45
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	0
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)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The IUPAC name of 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 153236923) is 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-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)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The canonical SMILES for 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-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)C3CCOC3)c2CN1C(=O)Cc1cc(F)c(F)c(F)c1.

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

The InChIKey is WQRDHLOOYKGXST-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-11-8-25-16(17(7-23-25)30(27,28)13-2-3-29-10-13)9-24(11)18(26)6-12-4-14(20)19(22)15(21)5-12/h4-5,7,11,13H,2-3,6,8-10H2,1H3/t11-,13?/m0/s1.

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

1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 443.45 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-methyl-3-(oxolan-3-ylsulfonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 153236923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).