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

C18H20F3N3O3S — CID 161412408

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

1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 161412408) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(6S)-6-methyl-3-propan-2-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-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• PubChem CID: 161412408
• Molecular Formula: C18H20F3N3O3S
• Molecular Weight: 415.44 g/mol
• Exact Mass: 415.12
• IUPAC Name: 1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• SMILES: CC(C)S(=O)(=O)c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2
• InChI: InChI=1S/C18H20F3N3O3S/c1-10(2)28(26,27)16-7-22-24-8-11(3)23(9-15(16)24)17(25)6-12-4-13(19)18(21)14(20)5-12/h4-5,7,10-11H,6,8-9H2,1-3H3/t11-/m0/s1
• InChIKey: VVQMYKWEGBVVCQ-NSHDSACASA-N
• XLogP: 2.46
• TPSA: 72.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.44
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-propan-2-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-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 161412408) is 1-[(6S)-6-methyl-3-propan-2-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-propan-2-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-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is CC(C)S(=O)(=O)c1cnn2c1CN(C(=O)Cc1cc(F)c(F)c(F)c1)[C@@H](C)C2.

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

The InChIKey is VVQMYKWEGBVVCQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-10(2)28(26,27)16-7-22-24-8-11(3)23(9-15(16)24)17(25)6-12-4-13(19)18(21)14(20)5-12/h4-5,7,10-11H,6,8-9H2,1-3H3/t11-/m0/s1.

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

1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 415.44 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6S)-6-methyl-3-propan-2-ylsulfonyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 161412408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).