3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate

C106H129N29O14 — CID 158481879

About 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate

3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate (PubChem CID 158481879) has the molecular formula C106H129N29O14 and a molecular weight of 2033.39 g/mol. Its IUPAC name is 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate
• PubChem CID: 158481879
• Molecular Formula: C106H129N29O14
• Molecular Weight: 2033.39 g/mol
• Exact Mass: 2032.03
• IUPAC Name: 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)c1[nH]nc2cc(OC(=O)C(C)(C)C)c(-c3n[nH]c(=O)n3-c3ccc(N4CCOCC4)cc3)cc12.CCNC(=O)c1nnc(-c2cc3c(C(C)C)[nH]nc3cc2OC(=O)N(C)C)n1-c1ccc(N2CCN(C)CC2)cc1.CCOC(=O)Oc1cc2n[nH]c(CC)c2cc1-c1n[nH]c(=O)n1-c1ccc(N2CCN(C)CC2)cc1.CCOCOc1cc2n[nH]c(CC)c2cc1-c1n[nH]c(=O)n1-c1ccc(N2CCN(C)CC2)cc1
• InChI: InChI=1S/C29H37N9O3.C27H32N6O4.C25H29N7O4.C25H31N7O3/c1-7-30-28(39)27-34-33-26(38(27)20-10-8-19(9-11-20)37-14-12-36(6)13-15-37)22-16-21-23(31-32-25(21)18(2)3)17-24(22)41-29(40)35(4)5;1-16(2)23-19-14-20(22(15-21(19)28-29-23)37-25(34)27(3,4)5)24-30-31-26(35)33(24)18-8-6-17(7-9-18)32-10-12-36-13-11-32;1-4-20-18-14-19(22(15-21(18)27-26-20)36-25(34)35-5-2)23-28-29-24(33)32(23)17-8-6-16(7-9-17)31-12-10-30(3)11-13-31;1-4-21-19-14-20(23(35-16-34-5-2)15-22(19)27-26-21)24-28-29-25(33)32(24)18-8-6-17(7-9-18)31-12-10-30(3)11-13-31/h8-11,16-18H,7,12-15H2,1-6H3,(H,30,39)(H,31,32);6-9,14-16H,10-13H2,1-5H3,(H,28,29)(H,31,35);6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,27)(H,29,33);6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,27)(H,29,33)
• InChIKey: HHPPMDHVDUJHRM-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 468.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2033.39
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate?

The IUPAC name of 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate (CID 158481879) is 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate?

The canonical SMILES for 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate is CC(C)c1[nH]nc2cc(OC(=O)C(C)(C)C)c(-c3n[nH]c(=O)n3-c3ccc(N4CCOCC4)cc3)cc12.CCNC(=O)c1nnc(-c2cc3c(C(C)C)[nH]nc3cc2OC(=O)N(C)C)n1-c1ccc(N2CCN(C)CC2)cc1.CCOC(=O)Oc1cc2n[nH]c(CC)c2cc1-c1n[nH]c(=O)n1-c1ccc(N2CCN(C)CC2)cc1.CCOCOc1cc2n[nH]c(CC)c2cc1-c1n[nH]c(=O)n1-c1ccc(N2CCN(C)CC2)cc1.

What is the InChIKey of 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate?

The InChIKey is HHPPMDHVDUJHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O3.C27H32N6O4.C25H29N7O4.C25H31N7O3/c1-7-30-28(39)27-34-33-26(38(27)20-10-8-19(9-11-20)37-14-12-36(6)13-15-37)22-16-21-23(31-32-25(21)18(2)3)17-24(22)41-29(40)35(4)5;1-16(2)23-19-14-20(22(15-21(19)28-29-23)37-25(34)27(3,4)5)24-30-31-26(35)33(24)18-8-6-17(7-9-18)32-10-12-36-13-11-32;1-4-20-18-14-19(22(15-21(18)27-26-20)36-25(34)35-5-2)23-28-29-24(33)32(23)17-8-6-16(7-9-17)31-12-10-30(3)11-13-31;1-4-21-19-14-20(23(35-16-34-5-2)15-22(19)27-26-21)24-28-29-25(33)32(24)18-8-6-17(7-9-18)31-12-10-30(3)11-13-31/h8-11,16-18H,7,12-15H2,1-6H3,(H,30,39)(H,31,32);6-9,14-16H,10-13H2,1-5H3,(H,28,29)(H,31,35);6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,27)(H,29,33);6-9,14-15H,4-5,10-13,16H2,1-3H3,(H,26,27)(H,29,33).

What are the key properties of 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate?

3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate has a molecular weight of 2033.39 g/mol, XLogP of 13.26, 26 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(ethoxymethoxy)-3-ethyl-2H-indazol-5-yl]-4-[4-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazol-5-one;[5-[5-(ethylcarbamoyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] N,N-dimethylcarbamate;ethyl [3-ethyl-5-[4-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]-2H-indazol-6-yl] carbonate;[5-[4-(4-morpholin-4-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-3-propan-2-yl-2H-indazol-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 158481879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).