tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C25H28ClFN6O5 — CID 134250387

About tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 134250387) has the molecular formula C25H28ClFN6O5 and a molecular weight of 546.99 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• PubChem CID: 134250387
• Molecular Formula: C25H28ClFN6O5
• Molecular Weight: 546.99 g/mol
• Exact Mass: 546.18
• IUPAC Name: tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
• SMILES: CC(=O)NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](Cc2cc(F)c(Cl)cc2N=C=O)C3)C1
• InChI: InChI=1S/C25H28ClFN6O5/c1-14(35)30-16-7-23(36)32(10-16)21-9-29-33-11-17(31(12-22(21)33)24(37)38-25(2,3)4)5-15-6-19(27)18(26)8-20(15)28-13-34/h6,8-9,16-17H,5,7,10-12H2,1-4H3,(H,30,35)/t16?,17-/m0/s1
• InChIKey: PRFYALDHYCDLGN-DJNXLDHESA-N
• XLogP: 3.25
• TPSA: 126.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.99
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 134250387) is tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

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

The canonical SMILES for tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is CC(=O)NC1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](Cc2cc(F)c(Cl)cc2N=C=O)C3)C1.

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

The InChIKey is PRFYALDHYCDLGN-DJNXLDHESA-N. The full InChI is InChI=1S/C25H28ClFN6O5/c1-14(35)30-16-7-23(36)32(10-16)21-9-29-33-11-17(31(12-22(21)33)24(37)38-25(2,3)4)5-15-6-19(27)18(26)8-20(15)28-13-34/h6,8-9,16-17H,5,7,10-12H2,1-4H3,(H,30,35)/t16?,17-/m0/s1.

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

tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 546.99 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(4-acetamido-2-oxopyrrolidin-1-yl)-6-[(4-chloro-5-fluoro-2-isocyanatophenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 134250387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).