tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride

C61H81Cl3F2N16O15S3 — CID 162229828

About tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride

tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride (PubChem CID 162229828) has the molecular formula C61H81Cl3F2N16O15S3 and a molecular weight of 1518.97 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride
• PubChem CID: 162229828
• Molecular Formula: C61H81Cl3F2N16O15S3
• Molecular Weight: 1518.97 g/mol
• Exact Mass: 1516.43
• IUPAC Name: tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride
• SMILES: CS(=O)(=O)Cl.C[C@H]1Cn2ncc(N3CC(N)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NS(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.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/C20H23ClFN5O4S.C17H27N5O5S.C16H25N5O3.C7H3ClFNO.CH3ClO2S/c1-12-9-27-18(11-25(12)19(28)6-13-3-4-16(22)15(21)5-13)17(8-23-27)26-10-14(7-20(26)29)24-32(2,30)31;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;1-10-7-21-13(9-19(10)15(23)24-16(2,3)4)12(6-18-21)20-8-11(17)5-14(20)22;8-6-3-5(10-4-11)1-2-7(6)9;1-5(2,3)4/h3-5,8,12,14,24H,6-7,9-11H2,1-2H3;7,11-12,19H,6,8-10H2,1-5H3;6,10-11H,5,7-9,17H2,1-4H3;1-3H;1H3/t12-,14?;11-,12?;10-,11?;;/m000../s1
• InChIKey: ZVGSIOTZUAPZPB-ABNLXFFDSA-N
• XLogP: 5.70
• TPSA: 375.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.97
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride?

The IUPAC name of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride (CID 162229828) is tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride.

What is the SMILES notation for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride?

The canonical SMILES for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride is CS(=O)(=O)Cl.C[C@H]1Cn2ncc(N3CC(N)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(NS(C)(=O)=O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.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-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride?

The InChIKey is ZVGSIOTZUAPZPB-ABNLXFFDSA-N. The full InChI is InChI=1S/C20H23ClFN5O4S.C17H27N5O5S.C16H25N5O3.C7H3ClFNO.CH3ClO2S/c1-12-9-27-18(11-25(12)19(28)6-13-3-4-16(22)15(21)5-13)17(8-23-27)26-10-14(7-20(26)29)24-32(2,30)31;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;1-10-7-21-13(9-19(10)15(23)24-16(2,3)4)12(6-18-21)20-8-11(17)5-14(20)22;8-6-3-5(10-4-11)1-2-7(6)9;1-5(2,3)4/h3-5,8,12,14,24H,6-7,9-11H2,1-2H3;7,11-12,19H,6,8-10H2,1-5H3;6,10-11H,5,7-9,17H2,1-4H3;1-3H;1H3/t12-,14?;11-,12?;10-,11?;;/m000../s1.

What are the key properties of tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride?

tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride has a molecular weight of 1518.97 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-(methanesulfonamido)-2-oxopyrrolidin-1-yl]-6-methyl-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]methanesulfonamide;methanesulfonyl chloride is sourced from PubChem (CID 162229828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).