1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane

C116H134Cl5N23O28S — CID 158174671

About 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane

1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane (PubChem CID 158174671) has the molecular formula C116H134Cl5N23O28S and a molecular weight of 2507.81 g/mol. Its IUPAC name is 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane.

Molecular Properties

• Compound Name: 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane
• PubChem CID: 158174671
• Molecular Formula: C116H134Cl5N23O28S
• Molecular Weight: 2507.81 g/mol
• Exact Mass: 2503.79
• IUPAC Name: 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane
• SMILES: C.CCOC(=O)c1[nH]c2nc(CC)ccc2c1Cl.CCOC(=O)c1c(Cl)c2ccc(CC)nc2n1[C@H](C)CN.CCOC(=O)c1c(Cl)c2ccc(CC)nc2n1[C@H](C)CNC(=O)OC(C)(C)C.CCOC(=O)c1cc2ccc(CC)nc2[nH]1.C[C@@H]1CNC(=O)c2c(Cl)c3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21.C[C@@H]1CNC(=O)c2c(Cl)c3cccnc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.Nc1cnn(Cc2ccccc2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C22H19ClN6O2.C20H28ClN3O4.C15H20ClN3O2.C12H13ClN2O2.C12H14N2O2.C11H10ClN3O.C10H11N3.C8H15NO5S.5CO2.CH4/c1-13-9-24-22(31)19-18(23)16-7-8-17(27-20(16)29(13)19)21(30)26-15-10-25-28(12-15)11-14-5-3-2-4-6-14;1-7-13-9-10-14-15(21)16(18(25)27-8-2)24(17(14)23-13)12(3)11-22-19(26)28-20(4,5)6;1-4-10-6-7-11-12(16)13(15(20)21-5-2)19(9(3)8-17)14(11)18-10;1-3-7-5-6-8-9(13)10(12(16)17-4-2)15-11(8)14-7;1-3-9-6-5-8-7-10(12(15)16-4-2)14-11(8)13-9;1-6-5-14-11(16)9-8(12)7-3-2-4-13-10(7)15(6)9;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;5*2-1-3;/h2-8,10,12-13H,9,11H2,1H3,(H,24,31)(H,26,30);9-10,12H,7-8,11H2,1-6H3,(H,22,26);6-7,9H,4-5,8,17H2,1-3H3;5-6H,3-4H2,1-2H3,(H,14,15);5-7H,3-4H2,1-2H3,(H,13,14);2-4,6H,5H2,1H3,(H,14,16);1-6,8H,7,11H2;6H,5H2,1-4H3;;;;;;1H4/t13-;12-;9-;;;6-;;6-;;;;;;/m111..1.0....../s1
• InChIKey: FXWCHYARIJZTPF-UKVIXYMVSA-N
• XLogP: 18.32
• TPSA: 690.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 23
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2507.81
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane?

The IUPAC name of 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane (CID 158174671) is 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane.

What is the SMILES notation for 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane?

The canonical SMILES for 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane is C.CCOC(=O)c1[nH]c2nc(CC)ccc2c1Cl.CCOC(=O)c1c(Cl)c2ccc(CC)nc2n1[C@H](C)CN.CCOC(=O)c1c(Cl)c2ccc(CC)nc2n1[C@H](C)CNC(=O)OC(C)(C)C.CCOC(=O)c1cc2ccc(CC)nc2[nH]1.C[C@@H]1CNC(=O)c2c(Cl)c3ccc(C(=O)Nc4cnn(Cc5ccccc5)c4)nc3n21.C[C@@H]1CNC(=O)c2c(Cl)c3cccnc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.Nc1cnn(Cc2ccccc2)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane?

The InChIKey is FXWCHYARIJZTPF-UKVIXYMVSA-N. The full InChI is InChI=1S/C22H19ClN6O2.C20H28ClN3O4.C15H20ClN3O2.C12H13ClN2O2.C12H14N2O2.C11H10ClN3O.C10H11N3.C8H15NO5S.5CO2.CH4/c1-13-9-24-22(31)19-18(23)16-7-8-17(27-20(16)29(13)19)21(30)26-15-10-25-28(12-15)11-14-5-3-2-4-6-14;1-7-13-9-10-14-15(21)16(18(25)27-8-2)24(17(14)23-13)12(3)11-22-19(26)28-20(4,5)6;1-4-10-6-7-11-12(16)13(15(20)21-5-2)19(9(3)8-17)14(11)18-10;1-3-7-5-6-8-9(13)10(12(16)17-4-2)15-11(8)14-7;1-3-9-6-5-8-7-10(12(15)16-4-2)14-11(8)13-9;1-6-5-14-11(16)9-8(12)7-3-2-4-13-10(7)15(6)9;11-10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;5*2-1-3;/h2-8,10,12-13H,9,11H2,1H3,(H,24,31)(H,26,30);9-10,12H,7-8,11H2,1-6H3,(H,22,26);6-7,9H,4-5,8,17H2,1-3H3;5-6H,3-4H2,1-2H3,(H,14,15);5-7H,3-4H2,1-2H3,(H,13,14);2-4,6H,5H2,1H3,(H,14,16);1-6,8H,7,11H2;6H,5H2,1-4H3;;;;;;1H4/t13-;12-;9-;;;6-;;6-;;;;;;/m111..1.0....../s1.

What are the key properties of 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane?

1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane has a molecular weight of 2507.81 g/mol, XLogP of 18.32, 23 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyrazol-4-amine;(13R)-N-(1-benzylpyrazol-4-yl)-8-chloro-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;pentakis(carbon dioxide);(13R)-8-chloro-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;ethyl 1-[(2R)-1-aminopropan-2-yl]-3-chloro-6-ethylpyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 3-chloro-6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;ethyl 6-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methane is sourced from PubChem (CID 158174671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).