(3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid

C102H121ClFN21O18 — CID 159594166

About (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid

(3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid (PubChem CID 159594166) has the molecular formula C102H121ClFN21O18 and a molecular weight of 1983.67 g/mol. Its IUPAC name is (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid
• PubChem CID: 159594166
• Molecular Formula: C102H121ClFN21O18
• Molecular Weight: 1983.67 g/mol
• Exact Mass: 1981.89
• IUPAC Name: (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O[C@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1.O[C@@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1.O[C@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1.O[C@H]1CCN(c2ccn[nH]2)C[C@H]1N1CCOCC1
• InChI: InChI=1S/C26H29N5O5.C19H15ClFN3O3.2C19H26N4O2.C12H20N4O2.C7H5NO4/c32-26(21-6-8-22(9-7-21)31(33)34)36-24-10-12-29(19-23(24)28-14-16-35-17-15-28)25-11-13-30(27-25)18-20-4-2-1-3-5-20;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;2*24-18-6-8-22(15-17(18)21-10-12-25-13-11-21)19-7-9-23(20-19)14-16-4-2-1-3-5-16;17-11-2-4-16(12-1-3-13-14-12)9-10(11)15-5-7-18-8-6-15;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-9,11,13,23-24H,10,12,14-19H2;4-7H,9H2,1-3H3;2*1-5,7,9,17-18,24H,6,8,10-15H2;1,3,10-11,17H,2,4-9H2,(H,13,14);1-4H,(H,9,10)/t23-,24+;;17-,18+;17-,18-;10-,11+;/m1.111./s1
• InChIKey: MKPRTYNEHDDLBE-REMFAREPSA-N
• XLogP: 10.66
• TPSA: 438.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.67
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid?

The IUPAC name of (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid (CID 159594166) is (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid.

What is the SMILES notation for (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid?

The canonical SMILES for (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O[C@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1)c1ccc([N+](=O)[O-])cc1.O[C@@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1.O[C@H]1CCN(c2ccn(Cc3ccccc3)n2)C[C@H]1N1CCOCC1.O[C@H]1CCN(c2ccn[nH]2)C[C@H]1N1CCOCC1.

What is the InChIKey of (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid?

The InChIKey is MKPRTYNEHDDLBE-REMFAREPSA-N. The full InChI is InChI=1S/C26H29N5O5.C19H15ClFN3O3.2C19H26N4O2.C12H20N4O2.C7H5NO4/c32-26(21-6-8-22(9-7-21)31(33)34)36-24-10-12-29(19-23(24)28-14-16-35-17-15-28)25-11-13-30(27-25)18-20-4-2-1-3-5-20;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;2*24-18-6-8-22(15-17(18)21-10-12-25-13-11-21)19-7-9-23(20-19)14-16-4-2-1-3-5-16;17-11-2-4-16(12-1-3-13-14-12)9-10(11)15-5-7-18-8-6-15;9-7(10)5-1-3-6(4-2-5)8(11)12/h1-9,11,13,23-24H,10,12,14-19H2;4-7H,9H2,1-3H3;2*1-5,7,9,17-18,24H,6,8,10-15H2;1,3,10-11,17H,2,4-9H2,(H,13,14);1-4H,(H,9,10)/t23-,24+;;17-,18+;17-,18-;10-,11+;/m1.111./s1.

What are the key properties of (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid?

(3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid has a molecular weight of 1983.67 g/mol, XLogP of 10.66, 20 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-ol;[(3R,4S)-1-(1-benzylpyrazol-3-yl)-3-morpholin-4-ylpiperidin-4-yl] 4-nitrobenzoate;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3R,4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol;4-nitrobenzoic acid is sourced from PubChem (CID 159594166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).