1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one

C131H134ClF3N36O13 — CID 157225318

About 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one

1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one (PubChem CID 157225318) has the molecular formula C131H134ClF3N36O13 and a molecular weight of 2513.20 g/mol. Its IUPAC name is 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one
• PubChem CID: 157225318
• Molecular Formula: C131H134ClF3N36O13
• Molecular Weight: 2513.20 g/mol
• Exact Mass: 2511.06
• IUPAC Name: 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCNC(=O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CCOC(=O)CN(CCC#N)c1ccn(Cc2ccccc2)n1.N#CCCNc1ccn(Cc2ccccc2)n1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCNC(=O)C3)n2)c2c(n1)CNC2=O.Nc1ccn(Cc2ccccc2)n1.O=C1CN(c2ccn(Cc3ccccc3)n2)CCCN1.O=C1CN(c2ccn[nH]2)CCCN1
• InChI: InChI=1S/C27H26FN7O4.C22H18FN7O2.C19H15ClFN3O3.C17H20N4O2.C15H18N4O.C13H14N4.C10H11N3.C8H12N4O/c1-27(2,3)39-26(38)34-14-19-24(25(34)37)20(12-18(31-19)23-16(13-29)6-4-7-17(23)28)35-11-8-21(32-35)33-10-5-9-30-22(36)15-33;23-14-4-1-3-13(10-24)20(14)15-9-17(21-16(27-15)11-26-22(21)32)30-8-5-18(28-30)29-7-2-6-25-19(31)12-29;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;1-2-23-17(22)14-20(11-6-10-18)16-9-12-21(19-16)13-15-7-4-3-5-8-15;20-15-12-18(9-4-8-16-15)14-7-10-19(17-14)11-13-5-2-1-3-6-13;14-8-4-9-15-13-7-10-17(16-13)11-12-5-2-1-3-6-12;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;13-8-6-12(5-1-3-9-8)7-2-4-10-11-7/h4,6-8,11-12H,5,9-10,14-15H2,1-3H3,(H,30,36);1,3-5,8-9H,2,6-7,11-12H2,(H,25,31)(H,26,32);4-7H,9H2,1-3H3;3-5,7-9,12H,2,6,11,13-14H2,1H3;1-3,5-7,10H,4,8-9,11-12H2,(H,16,20);1-3,5-7,10H,4,9,11H2,(H,15,16);1-7H,8H2,(H2,11,12);2,4H,1,3,5-6H2,(H,9,13)(H,10,11)
• InChIKey: ATLVWAPLMWIXBW-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 612.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 26
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2513.20
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one?

The IUPAC name of 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one (CID 157225318) is 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one.

What is the SMILES notation for 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one?

The canonical SMILES for 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCNC(=O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CCOC(=O)CN(CCC#N)c1ccn(Cc2ccccc2)n1.N#CCCNc1ccn(Cc2ccccc2)n1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCNC(=O)C3)n2)c2c(n1)CNC2=O.Nc1ccn(Cc2ccccc2)n1.O=C1CN(c2ccn(Cc3ccccc3)n2)CCCN1.O=C1CN(c2ccn[nH]2)CCCN1.

What is the InChIKey of 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one?

The InChIKey is ATLVWAPLMWIXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O4.C22H18FN7O2.C19H15ClFN3O3.C17H20N4O2.C15H18N4O.C13H14N4.C10H11N3.C8H12N4O/c1-27(2,3)39-26(38)34-14-19-24(25(34)37)20(12-18(31-19)23-16(13-29)6-4-7-17(23)28)35-11-8-21(32-35)33-10-5-9-30-22(36)15-33;23-14-4-1-3-13(10-24)20(14)15-9-17(21-16(27-15)11-26-22(21)32)30-8-5-18(28-30)29-7-2-6-25-19(31)12-29;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;1-2-23-17(22)14-20(11-6-10-18)16-9-12-21(19-16)13-15-7-4-3-5-8-15;20-15-12-18(9-4-8-16-15)14-7-10-19(17-14)11-13-5-2-1-3-6-13;14-8-4-9-15-13-7-10-17(16-13)11-12-5-2-1-3-6-12;11-10-6-7-13(12-10)8-9-4-2-1-3-5-9;13-8-6-12(5-1-3-9-8)7-2-4-10-11-7/h4,6-8,11-12H,5,9-10,14-15H2,1-3H3,(H,30,36);1,3-5,8-9H,2,6-7,11-12H2,(H,25,31)(H,26,32);4-7H,9H2,1-3H3;3-5,7-9,12H,2,6,11,13-14H2,1H3;1-3,5-7,10H,4,8-9,11-12H2,(H,16,20);1-3,5-7,10H,4,9,11H2,(H,15,16);1-7H,8H2,(H2,11,12);2,4H,1,3,5-6H2,(H,9,13)(H,10,11).

What are the key properties of 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one?

1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one has a molecular weight of 2513.20 g/mol, XLogP of 15.96, 26 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylpyrazol-3-amine;3-[(1-benzylpyrazol-3-yl)amino]propanenitrile;4-(1-benzylpyrazol-3-yl)-1,4-diazepan-2-one;tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;ethyl 2-[(1-benzylpyrazol-3-yl)-(2-cyanoethyl)amino]acetate;3-fluoro-2-[5-oxo-4-[3-(3-oxo-1,4-diazepan-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;4-(1H-pyrazol-5-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 157225318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).