tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide

C63H84Cl2F2N16O15S3 — CID 158109257

About tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide

tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 158109257) has the molecular formula C63H84Cl2F2N16O15S3 and a molecular weight of 1510.56 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide
• PubChem CID: 158109257
• Molecular Formula: C63H84Cl2F2N16O15S3
• Molecular Weight: 1510.56 g/mol
• Exact Mass: 1508.48
• IUPAC Name: tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide
• SMILES: C[C@H]1Cn2ncc(N3CC(N(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(N(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NS(C)(=O)=O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C=Nc1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H25ClFN5O4S.C18H29N5O5S.C17H27N5O5S.C7H3ClFNO/c1-13-10-28-19(12-26(13)20(29)7-14-4-5-17(23)16(22)6-14)18(9-24-28)27-11-15(8-21(27)30)25(2)33(3,31)32;1-12-9-23-15(11-21(12)17(25)28-18(2,3)4)14(8-19-23)22-10-13(7-16(22)24)20(5)29(6,26)27;1-11-8-22-14(10-20(11)16(24)27-17(2,3)4)13(7-18-22)21-9-12(6-15(21)23)19-28(5,25)26;8-6-3-5(10-4-11)1-2-7(6)9/h4-6,9,13,15H,7-8,10-12H2,1-3H3;8,12-13H,7,9-11H2,1-6H3;7,11-12,19H,6,8-10H2,1-5H3;1-3H/t13-,15?;12-,13?;11-,12?;/m000./s1
• InChIKey: FQFKOGGLZSYUAI-HQBBKYCZSA-N
• XLogP: 5.79
• TPSA: 344.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide?

The IUPAC name of tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide (CID 158109257) is tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide?

The canonical SMILES for tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide is C[C@H]1Cn2ncc(N3CC(N(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CC(N(C)S(C)(=O)=O)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NS(C)(=O)=O)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C=Nc1ccc(F)c(Cl)c1.

What is the InChIKey of tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide?

The InChIKey is FQFKOGGLZSYUAI-HQBBKYCZSA-N. The full InChI is InChI=1S/C21H25ClFN5O4S.C18H29N5O5S.C17H27N5O5S.C7H3ClFNO/c1-13-10-28-19(12-26(13)20(29)7-14-4-5-17(23)16(22)6-14)18(9-24-28)27-11-15(8-21(27)30)25(2)33(3,31)32;1-12-9-23-15(11-21(12)17(25)28-18(2,3)4)14(8-19-23)22-10-13(7-16(22)24)20(5)29(6,26)27;1-11-8-22-14(10-20(11)16(24)27-17(2,3)4)13(7-18-22)21-9-12(6-15(21)23)19-28(5,25)26;8-6-3-5(10-4-11)1-2-7(6)9/h4-6,9,13,15H,7-8,10-12H2,1-3H3;8,12-13H,7,9-11H2,1-6H3;7,11-12,19H,6,8-10H2,1-5H3;1-3H/t13-,15?;12-,13?;11-,12?;/m000./s1.

What are the key properties of tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide?

tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 1510.56 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-[methyl(methylsulfonyl)amino]-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;2-chloro-1-fluoro-4-isocyanatobenzene;N-[1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158109257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).