1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol

C78H92Cl6FN15O10 — CID 157487516

About 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol

1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol (PubChem CID 157487516) has the molecular formula C78H92Cl6FN15O10 and a molecular weight of 1675.67 g/mol. Its IUPAC name is 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol.

Molecular Properties

• Compound Name: 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol
• PubChem CID: 157487516
• Molecular Formula: C78H92Cl6FN15O10
• Molecular Weight: 1675.67 g/mol
• Exact Mass: 1671.80
• IUPAC Name: 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.[2H]C([2H])(Cl)C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])Cl.[2H]C([2H])(Cl)C([2H])([2H])C(=O)Cl.[2H]C([2H])(Cl)C([2H])([2H])C(=O)O.[2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])N(c2ccn(Cc3ccccc3)n2)C1([2H])[2H].[2H]C1([2H])N(c2ccn(Cc3ccccc3)n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].[2H]C1([2H])N(c2ccn[nH]2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].[2H]N([2H])c1ccn(Cc2ccccc2)n1
• InChI: InChI=1S/C19H15ClFN3O3.C15H19N3O.C15H17N3O.C10H11N3.C8H13N3O.C5H8Cl2O.C3H4Cl2O.C3H5ClO2/c1-19(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*19-14-6-9-17(10-7-14)15-8-11-18(16-15)12-13-4-2-1-3-5-13;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;12-7-2-5-11(6-3-7)8-1-4-9-10-8;6-3-1-5(8)2-4-7;2*4-2-1-3(5)6/h4-7H,9H2,1-3H3;1-5,8,11,14,19H,6-7,9-10,12H2;1-5,8,11H,6-7,9-10,12H2;1-7H,8H2,(H2,11,12);1,4,7,12H,2-3,5-6H2,(H,9,10);1-4H2;1-2H2;1-2H2,(H,5,6)/i;6D2,7D2,9D2,10D2,14D;6D2,7D2,9D2,10D2;;2D2,3D2,5D2,6D2,7D;1D2,2D2,3D2,4D2;2*1D2,2D2/hD2
• InChIKey: BWWSNIRPHMCIBA-QYLRBYMPSA-N
• XLogP: 14.08
• TPSA: 330.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.67
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol?

The IUPAC name of 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol (CID 157487516) is 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol.

What is the SMILES notation for 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol?

The canonical SMILES for 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.[2H]C([2H])(Cl)C([2H])([2H])C(=O)C([2H])([2H])C([2H])([2H])Cl.[2H]C([2H])(Cl)C([2H])([2H])C(=O)Cl.[2H]C([2H])(Cl)C([2H])([2H])C(=O)O.[2H]C1([2H])C(=O)C([2H])([2H])C([2H])([2H])N(c2ccn(Cc3ccccc3)n2)C1([2H])[2H].[2H]C1([2H])N(c2ccn(Cc3ccccc3)n2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].[2H]C1([2H])N(c2ccn[nH]2)C([2H])([2H])C([2H])([2H])C([2H])(O)C1([2H])[2H].[2H]N([2H])c1ccn(Cc2ccccc2)n1.

What is the InChIKey of 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol?

The InChIKey is BWWSNIRPHMCIBA-QYLRBYMPSA-N. The full InChI is InChI=1S/C19H15ClFN3O3.C15H19N3O.C15H17N3O.C10H11N3.C8H13N3O.C5H8Cl2O.C3H4Cl2O.C3H5ClO2/c1-19(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*19-14-6-9-17(10-7-14)15-8-11-18(16-15)12-13-4-2-1-3-5-13;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;12-7-2-5-11(6-3-7)8-1-4-9-10-8;6-3-1-5(8)2-4-7;2*4-2-1-3(5)6/h4-7H,9H2,1-3H3;1-5,8,11,14,19H,6-7,9-10,12H2;1-5,8,11H,6-7,9-10,12H2;1-7H,8H2,(H2,11,12);1,4,7,12H,2-3,5-6H2,(H,9,10);1-4H2;1-2H2;1-2H2,(H,5,6)/i;6D2,7D2,9D2,10D2,14D;6D2,7D2,9D2,10D2;;2D2,3D2,5D2,6D2,7D;1D2,2D2,3D2,4D2;2*1D2,2D2/hD2.

What are the key properties of 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol?

1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol has a molecular weight of 1675.67 g/mol, XLogP of 14.08, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-N,N-dideuteriopyrazol-3-amine;1-(1-benzylpyrazol-3-yl)-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-ol;1-(1-benzylpyrazol-3-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperidin-4-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-chloro-2,2,3,3-tetradeuteriopropanoic acid;3-chloro-2,2,3,3-tetradeuteriopropanoyl chloride;1,5-dichloro-1,1,2,2,4,4,5,5-octadeuteriopentan-3-one;2,2,3,3,4,5,5,6,6-nonadeuterio-1-(1H-pyrazol-5-yl)piperidin-4-ol is sourced from PubChem (CID 157487516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).