acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate

C94H115F6N25O21 — CID 158927603

About acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate

acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (PubChem CID 158927603) has the molecular formula C94H115F6N25O21 and a molecular weight of 2045.10 g/mol. Its IUPAC name is acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

Molecular Properties

• Compound Name: acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• PubChem CID: 158927603
• Molecular Formula: C94H115F6N25O21
• Molecular Weight: 2045.10 g/mol
• Exact Mass: 2043.86
• IUPAC Name: acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate
• SMILES: CC(=O)CNC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.CC(=O)OC(C)=O.C[C@H]1Cn2ncc(N3CC(C(=O)NN)CC3=O)c2CN1C(=O)OC(C)(C)C.Cc1nnc(C2CC(=O)N(c3cnn4c3CN(C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H](C)C4)C2)o1.Cc1nnc(C2CC(=O)N(c3cnn4c3CN(C(=O)OC(C)(C)C)[C@@H](C)C4)C2)o1.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C21H20F3N7O3.C20H29N5O5.C19H26N6O4.C17H26N6O4.C13H8F3NO2.C4H6O3/c1-10-7-31-17(9-29(10)21(33)26-13-4-14(22)19(24)15(23)5-13)16(6-25-31)30-8-12(3-18(30)32)20-28-27-11(2)34-20;1-12-9-25-16(11-23(12)19(29)30-20(3,4)5)15(8-22-25)24-10-14(6-17(24)27)18(28)21-7-13(2)26;1-11-8-25-15(10-23(11)18(27)29-19(3,4)5)14(7-20-25)24-9-13(6-16(24)26)17-22-21-12(2)28-17;1-10-7-23-13(9-21(10)16(26)27-17(2,3)4)12(6-19-23)22-8-11(5-14(22)24)15(25)20-18;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-3(5)7-4(2)6/h4-6,10,12H,3,7-9H2,1-2H3,(H,26,33);8,12,14H,6-7,9-11H2,1-5H3,(H,21,28);7,11,13H,6,8-10H2,1-5H3;6,10-11H,5,7-9,18H2,1-4H3,(H,20,25);1-7H,(H,17,18);1-2H3/t10-,12?;12-,14?;11-,13?;10-,11?;;/m0000../s1
• InChIKey: JIQFKMJLLCGTOB-KTOZAIPVSA-N
• XLogP: 10.44
• TPSA: 534.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.10
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The IUPAC name of acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate (CID 158927603) is acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate.

What is the SMILES notation for acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The canonical SMILES for acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is CC(=O)CNC(=O)C1CC(=O)N(c2cnn3c2CN(C(=O)OC(C)(C)C)[C@@H](C)C3)C1.CC(=O)OC(C)=O.C[C@H]1Cn2ncc(N3CC(C(=O)NN)CC3=O)c2CN1C(=O)OC(C)(C)C.Cc1nnc(C2CC(=O)N(c3cnn4c3CN(C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H](C)C4)C2)o1.Cc1nnc(C2CC(=O)N(c3cnn4c3CN(C(=O)OC(C)(C)C)[C@@H](C)C4)C2)o1.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

The InChIKey is JIQFKMJLLCGTOB-KTOZAIPVSA-N. The full InChI is InChI=1S/C21H20F3N7O3.C20H29N5O5.C19H26N6O4.C17H26N6O4.C13H8F3NO2.C4H6O3/c1-10-7-31-17(9-29(10)21(33)26-13-4-14(22)19(24)15(23)5-13)16(6-25-31)30-8-12(3-18(30)32)20-28-27-11(2)34-20;1-12-9-25-16(11-23(12)19(29)30-20(3,4)5)15(8-22-25)24-10-14(6-17(24)27)18(28)21-7-13(2)26;1-11-8-25-15(10-23(11)18(27)29-19(3,4)5)14(7-20-25)24-9-13(6-16(24)26)17-22-21-12(2)28-17;1-10-7-23-13(9-21(10)16(26)27-17(2,3)4)12(6-19-23)22-8-11(5-14(22)24)15(25)20-18;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9;1-3(5)7-4(2)6/h4-6,10,12H,3,7-9H2,1-2H3,(H,26,33);8,12,14H,6-7,9-11H2,1-5H3,(H,21,28);7,11,13H,6,8-10H2,1-5H3;6,10-11H,5,7-9,18H2,1-4H3,(H,20,25);1-7H,(H,17,18);1-2H3/t10-,12?;12-,14?;11-,13?;10-,11?;;/m0000../s1.

What are the key properties of acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate?

acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate has a molecular weight of 2045.10 g/mol, XLogP of 10.44, 13 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;tert-butyl (6S)-3-[4-(hydrazinecarbonyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-(2-oxopropylcarbamoyl)pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-oxopyrrolidin-1-yl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide;phenyl N-(3,4,5-trifluorophenyl)carbamate is sourced from PubChem (CID 158927603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).