tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one

C97H127Cl3F3IN20O15 — CID 157093496

About tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one

tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one (PubChem CID 157093496) has the molecular formula C97H127Cl3F3IN20O15 and a molecular weight of 2103.46 g/mol. Its IUPAC name is tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one.

Molecular Properties

• Compound Name: tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one
• PubChem CID: 157093496
• Molecular Formula: C97H127Cl3F3IN20O15
• Molecular Weight: 2103.46 g/mol
• Exact Mass: 2100.79
• IUPAC Name: tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one
• SMILES: C.CC1CCN(c2cnn3c2CN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H](C)C3)C(=O)C1.CC1CCN(c2cnn3c2CN[C@@H](C)C3)C(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(O)CC3=O)c2CN1C(=O)OC(C)(C)C.N#COc1ccc(F)c(Cl)c1.O=C1CCCC(O)C1
• InChI: InChI=1S/C21H24ClFN4O2.C20H22ClFN4O3.C17H26N4O4.C13H20N4O.C12H18IN3O2.C7H3ClFNO.C6H10O2.CH4/c1-13-5-6-25(20(28)7-13)18-10-24-27-11-14(2)26(12-19(18)27)21(29)9-15-3-4-17(23)16(22)8-15;1-12-10-26-18(17(9-23-26)24-5-4-14(27)8-20(24)29)11-25(12)19(28)7-13-2-3-16(22)15(21)6-13;1-11-9-21-14(10-20(11)16(24)25-17(2,3)4)13(8-18-21)19-6-5-12(22)7-15(19)23;1-9-3-4-16(13(18)5-9)11-7-15-17-8-10(2)14-6-12(11)17;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;8-6-3-5(11-4-10)1-2-7(6)9;7-5-2-1-3-6(8)4-5;/h3-4,8,10,13-14H,5-7,9,11-12H2,1-2H3;2-3,6,9,12,14,27H,4-5,7-8,10-11H2,1H3;8,11-12,22H,5-7,9-10H2,1-4H3;7,9-10,14H,3-6,8H2,1-2H3;5,8H,6-7H2,1-4H3;1-3H;5,7H,1-4H2;1H4/t13?,14-;12-,14?;11-,12?;9?,10-;8-;;;/m00000.../s1
• InChIKey: AEXYFTVFJZPVBM-RUXMQYCZSA-N
• XLogP: 14.29
• TPSA: 392.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.46
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one?

The IUPAC name of tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one (CID 157093496) is tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one.

What is the SMILES notation for tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one?

The canonical SMILES for tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one is C.CC1CCN(c2cnn3c2CN(C(=O)Cc2ccc(F)c(Cl)c2)[C@@H](C)C3)C(=O)C1.CC1CCN(c2cnn3c2CN[C@@H](C)C3)C(=O)C1.C[C@H]1Cn2ncc(I)c2CN1C(=O)OC(C)(C)C.C[C@H]1Cn2ncc(N3CCC(O)CC3=O)c2CN1C(=O)Cc1ccc(F)c(Cl)c1.C[C@H]1Cn2ncc(N3CCC(O)CC3=O)c2CN1C(=O)OC(C)(C)C.N#COc1ccc(F)c(Cl)c1.O=C1CCCC(O)C1.

What is the InChIKey of tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one?

The InChIKey is AEXYFTVFJZPVBM-RUXMQYCZSA-N. The full InChI is InChI=1S/C21H24ClFN4O2.C20H22ClFN4O3.C17H26N4O4.C13H20N4O.C12H18IN3O2.C7H3ClFNO.C6H10O2.CH4/c1-13-5-6-25(20(28)7-13)18-10-24-27-11-14(2)26(12-19(18)27)21(29)9-15-3-4-17(23)16(22)8-15;1-12-10-26-18(17(9-23-26)24-5-4-14(27)8-20(24)29)11-25(12)19(28)7-13-2-3-16(22)15(21)6-13;1-11-9-21-14(10-20(11)16(24)25-17(2,3)4)13(8-18-21)19-6-5-12(22)7-15(19)23;1-9-3-4-16(13(18)5-9)11-7-15-17-8-10(2)14-6-12(11)17;1-8-6-16-10(9(13)5-14-16)7-15(8)11(17)18-12(2,3)4;8-6-3-5(11-4-10)1-2-7(6)9;7-5-2-1-3-6(8)4-5;/h3-4,8,10,13-14H,5-7,9,11-12H2,1-2H3;2-3,6,9,12,14,27H,4-5,7-8,10-11H2,1H3;8,11-12,22H,5-7,9-10H2,1-4H3;7,9-10,14H,3-6,8H2,1-2H3;5,8H,6-7H2,1-4H3;1-3H;5,7H,1-4H2;1H4/t13?,14-;12-,14?;11-,12?;9?,10-;8-;;;/m00000.../s1.

What are the key properties of tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one?

tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one has a molecular weight of 2103.46 g/mol, XLogP of 14.29, 9 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-3-(4-hydroxy-2-oxopiperidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-hydroxypiperidin-2-one;1-[(6S)-5-[2-(3-chloro-4-fluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-4-methylpiperidin-2-one;(3-chloro-4-fluorophenyl) cyanate;3-hydroxycyclohexan-1-one;methane;4-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]piperidin-2-one is sourced from PubChem (CID 157093496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).