tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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

C70H74F12N20O13 — CID 161179331

About tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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

tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 161179331) has the molecular formula C70H74F12N20O13 and a molecular weight of 1631.46 g/mol. Its IUPAC name is tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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: tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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: 161179331
• Molecular Formula: C70H74F12N20O13
• Molecular Weight: 1631.46 g/mol
• Exact Mass: 1630.56
• IUPAC Name: tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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: C[C@H]1Cn2ncc(N3CC(C(N)=NO)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4noc(C(F)(F)F)n4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4noc(C(F)(F)F)n4)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1
• InChI: InChI=1S/C21H17F6N7O3.C19H23F3N6O4.C17H26N6O4.C13H8F3NO2/c1-9-6-34-15(8-32(9)20(36)29-11-3-12(22)17(24)13(23)4-11)14(5-28-34)33-7-10(2-16(33)35)18-30-19(37-31-18)21(25,26)27;1-10-7-28-13(9-26(10)17(30)31-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15-24-16(32-25-15)19(20,21)22;1-10-7-23-13(9-21(10)16(25)27-17(2,3)4)12(6-19-23)22-8-11(5-14(22)24)15(18)20-26;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h3-5,9-10H,2,6-8H2,1H3,(H,29,36);6,10-11H,5,7-9H2,1-4H3;6,10-11,26H,5,7-9H2,1-4H3,(H2,18,20);1-7H,(H,17,18)/t9-,10?;2*10-,11?;/m000./s1
• InChIKey: USFSBGUWZKHTIR-LASYEEJISA-N
• XLogP: 11.44
• TPSA: 380.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.46
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 161179331) is tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 C[C@H]1Cn2ncc(N3CC(C(N)=NO)CC3=O)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CC(c4noc(C(F)(F)F)n4)CC3=O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.C[C@H]1Cn2ncc(N3CC(c4noc(C(F)(F)F)n4)CC3=O)c2CN1C(=O)OC(C)(C)C.O=C(Nc1cc(F)c(F)c(F)c1)Oc1ccccc1.

What is the InChIKey of tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 USFSBGUWZKHTIR-LASYEEJISA-N. The full InChI is InChI=1S/C21H17F6N7O3.C19H23F3N6O4.C17H26N6O4.C13H8F3NO2/c1-9-6-34-15(8-32(9)20(36)29-11-3-12(22)17(24)13(23)4-11)14(5-28-34)33-7-10(2-16(33)35)18-30-19(37-31-18)21(25,26)27;1-10-7-28-13(9-26(10)17(30)31-18(2,3)4)12(6-23-28)27-8-11(5-14(27)29)15-24-16(32-25-15)19(20,21)22;1-10-7-23-13(9-21(10)16(25)27-17(2,3)4)12(6-19-23)22-8-11(5-14(22)24)15(18)20-26;14-10-6-8(7-11(15)12(10)16)17-13(18)19-9-4-2-1-3-5-9/h3-5,9-10H,2,6-8H2,1H3,(H,29,36);6,10-11H,5,7-9H2,1-4H3;6,10-11,26H,5,7-9H2,1-4H3,(H2,18,20);1-7H,(H,17,18)/t9-,10?;2*10-,11?;/m000./s1.

What are the key properties of tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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?

tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 1631.46 g/mol, XLogP of 11.44, 9 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-[4-(N'-hydroxycarbamimidoyl)-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;(6S)-6-methyl-3-[2-oxo-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-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 161179331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).