tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C24H28BrN5O6S — CID 122420087

About tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 122420087) has the molecular formula C24H28BrN5O6S and a molecular weight of 594.49 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 122420087
• Molecular Formula: C24H28BrN5O6S
• Molecular Weight: 594.49 g/mol
• Exact Mass: 593.09
• IUPAC Name: tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: C[C@H]1Cn2ncc(N3CC(C#N)(COS(=O)(=O)c4ccc(Br)cc4)CC3=O)c2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28BrN5O6S/c1-16-11-30-20(12-28(16)22(32)36-23(2,3)4)19(10-27-30)29-14-24(13-26,9-21(29)31)15-35-37(33,34)18-7-5-17(25)6-8-18/h5-8,10,16H,9,11-12,14-15H2,1-4H3/t16-,24?/m0/s1
• InChIKey: JCBRHUXZGBZEAY-FXIRQEPWSA-N
• XLogP: 3.44
• TPSA: 134.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The IUPAC name of tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 122420087) is tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

What is the SMILES notation for tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The canonical SMILES for tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is C[C@H]1Cn2ncc(N3CC(C#N)(COS(=O)(=O)c4ccc(Br)cc4)CC3=O)c2CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

The InChIKey is JCBRHUXZGBZEAY-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H28BrN5O6S/c1-16-11-30-20(12-28(16)22(32)36-23(2,3)4)19(10-27-30)29-14-24(13-26,9-21(29)31)15-35-37(33,34)18-7-5-17(25)6-8-18/h5-8,10,16H,9,11-12,14-15H2,1-4H3/t16-,24?/m0/s1.

What are the key properties of tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?

tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 594.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[4-[(4-bromophenyl)sulfonyloxymethyl]-4-cyano-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 122420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).