[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile

C93H102Br3N21O19S4 — CID 172917533

About [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile

[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile (PubChem CID 172917533) has the molecular formula C93H102Br3N21O19S4 and a molecular weight of 2185.95 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile
• PubChem CID: 172917533
• Molecular Formula: C93H102Br3N21O19S4
• Molecular Weight: 2185.95 g/mol
• Exact Mass: 2181.41
• IUPAC Name: [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile
• SMILES: Cn1nc(-c2nc(Cc3ccc(Br)cc3)no2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(-c2nc(Cc3ccc(C#N)cc3)no2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(C(=O)O)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(C(=O)O/N=C(\N)Cc2ccc(Br)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.N/C(Cc1ccc(Br)cc1)=N\O
• InChI: InChI=1S/C24H24N6O4S.C23H26BrN5O5S.C23H24BrN5O4S.C15H19N3O5S.C8H9BrN2O/c1-29-21-18(8-11-30(23(21)31)14-24(9-10-24)35(32,33)17-6-7-17)20(27-29)22-26-19(28-34-22)12-15-2-4-16(13-25)5-3-15;1-28-20-17(8-11-29(21(20)30)13-23(9-10-23)35(32,33)16-6-7-16)19(26-28)22(31)34-27-18(25)12-14-2-4-15(24)5-3-14;1-28-20-17(8-11-29(22(20)30)13-23(9-10-23)34(31,32)16-6-7-16)19(26-28)21-25-18(27-33-21)12-14-2-4-15(24)5-3-14;1-17-12-10(11(16-17)14(20)21)4-7-18(13(12)19)8-15(5-6-15)24(22,23)9-2-3-9;9-7-3-1-6(2-4-7)5-8(10)11-12/h2-5,17H,6-12,14H2,1H3;2-5,16H,6-13H2,1H3,(H2,25,27);2-5,16H,6-13H2,1H3;9H,2-8H2,1H3,(H,20,21);1-4,12H,5H2,(H2,10,11)
• InChIKey: IQJSVPCCFJTCDK-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 551.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2185.95
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile?

The IUPAC name of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile (CID 172917533) is [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile.

What is the SMILES notation for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile?

The canonical SMILES for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile is Cn1nc(-c2nc(Cc3ccc(Br)cc3)no2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(-c2nc(Cc3ccc(C#N)cc3)no2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(C(=O)O)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.Cn1nc(C(=O)O/N=C(\N)Cc2ccc(Br)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3CC3)CC1)CC2.N/C(Cc1ccc(Br)cc1)=N\O.

What is the InChIKey of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile?

The InChIKey is IQJSVPCCFJTCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O4S.C23H26BrN5O5S.C23H24BrN5O4S.C15H19N3O5S.C8H9BrN2O/c1-29-21-18(8-11-30(23(21)31)14-24(9-10-24)35(32,33)17-6-7-17)20(27-29)22-26-19(28-34-22)12-15-2-4-16(13-25)5-3-15;1-28-20-17(8-11-29(21(20)30)13-23(9-10-23)35(32,33)16-6-7-16)19(26-28)22(31)34-27-18(25)12-14-2-4-15(24)5-3-14;1-28-20-17(8-11-29(22(20)30)13-23(9-10-23)34(31,32)16-6-7-16)19(26-28)21-25-18(27-33-21)12-14-2-4-15(24)5-3-14;1-17-12-10(11(16-17)14(20)21)4-7-18(13(12)19)8-15(5-6-15)24(22,23)9-2-3-9;9-7-3-1-6(2-4-7)5-8(10)11-12/h2-5,17H,6-12,14H2,1H3;2-5,16H,6-13H2,1H3,(H2,25,27);2-5,16H,6-13H2,1H3;9H,2-8H2,1H3,(H,20,21);1-4,12H,5H2,(H2,10,11).

What are the key properties of [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile?

[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile has a molecular weight of 2185.95 g/mol, XLogP of 8.90, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] 6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylate;2-(4-bromophenyl)-N'-hydroxyethanimidamide;3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-4,5-dihydropyrazolo[5,4-c]pyridin-7-one;6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid;4-[[5-[6-[(1-cyclopropylsulfonylcyclopropyl)methyl]-1-methyl-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 172917533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).