5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

C104H99N53O16 — CID 160862848

About 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate

5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (PubChem CID 160862848) has the molecular formula C104H99N53O16 and a molecular weight of 2347.29 g/mol. Its IUPAC name is 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• PubChem CID: 160862848
• Molecular Formula: C104H99N53O16
• Molecular Weight: 2347.29 g/mol
• Exact Mass: 2345.86
• IUPAC Name: 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate
• SMILES: CN1C(=O)C(=NNCN(N)c2ncccn2)CN1CCCCCn1c(=O)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(O)n1C.Cn1c(O)c(/N=N/c2c(C#N)cnn2-c2ccccn2)c(=O)n1C.Cn1c(O)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(=O)n1C.Cn1c(O)c(/N=N/c2ncnn2-c2ccccn2)c(=O)n1-c1ccccc1.[H]/N=C/C(=C/N=N/CC=O)C(=O)OCCCCCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O
• InChI: InChI=1S/C34H31N11O7.C26H31N17O3.C17H14N8O2.C14H12N8O2.C13H11N9O2/c35-21-24(22-39-38-17-18-46)32(49)51-19-8-3-9-20-52-33(50)27-23-40-43(34-36-15-10-16-37-34)29(27)42-41-28-30(47)44(25-11-4-1-5-12-25)45(31(28)48)26-13-6-2-7-14-26;1-38-22(44)19(35-33-17-41(28)25-29-8-6-9-30-25)16-40(38)12-4-3-5-13-42-24(46)20(23(45)39(42)2)36-37-21-18(14-27)15-34-43(21)26-31-10-7-11-32-26;1-23-15(26)14(16(27)25(23)12-7-3-2-4-8-12)21-22-17-19-11-20-24(17)13-9-5-6-10-18-13;1-20-13(23)11(14(24)21(20)2)18-19-12-9(7-15)8-17-22(12)10-5-3-4-6-16-10;1-20-11(23)9(12(24)21(20)2)18-19-10-8(6-14)7-17-22(10)13-15-4-3-5-16-13/h1-2,4-7,10-16,18,21-23,35,47H,3,8-9,17,19-20H2;6-11,15,33,45H,3-5,12-13,16-17,28H2,1-2H3;2-11,26H,1H3;3-6,8,23H,1-2H3;3-5,7,23H,1-2H3/b24-22-,35-21+,39-38+,42-41+;35-19?,37-36+;22-21+;2*19-18+
• InChIKey: UNHMXBGOZGZRKM-SNCMJJNESA-N
• XLogP: 9.13
• TPSA: 857.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 68
• Rotatable Bonds: 40
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2347.29
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The IUPAC name of 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate (CID 160862848) is 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is CN1C(=O)C(=NNCN(N)c2ncccn2)CN1CCCCCn1c(=O)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(O)n1C.Cn1c(O)c(/N=N/c2c(C#N)cnn2-c2ccccn2)c(=O)n1C.Cn1c(O)c(/N=N/c2c(C#N)cnn2-c2ncccn2)c(=O)n1C.Cn1c(O)c(/N=N/c2ncnn2-c2ccccn2)c(=O)n1-c1ccccc1.[H]/N=C/C(=C/N=N/CC=O)C(=O)OCCCCCOC(=O)c1cnn(-c2ncccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.

What is the InChIKey of 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

The InChIKey is UNHMXBGOZGZRKM-SNCMJJNESA-N. The full InChI is InChI=1S/C34H31N11O7.C26H31N17O3.C17H14N8O2.C14H12N8O2.C13H11N9O2/c35-21-24(22-39-38-17-18-46)32(49)51-19-8-3-9-20-52-33(50)27-23-40-43(34-36-15-10-16-37-34)29(27)42-41-28-30(47)44(25-11-4-1-5-12-25)45(31(28)48)26-13-6-2-7-14-26;1-38-22(44)19(35-33-17-41(28)25-29-8-6-9-30-25)16-40(38)12-4-3-5-13-42-24(46)20(23(45)39(42)2)36-37-21-18(14-27)15-34-43(21)26-31-10-7-11-32-26;1-23-15(26)14(16(27)25(23)12-7-3-2-4-8-12)21-22-17-19-11-20-24(17)13-9-5-6-10-18-13;1-20-13(23)11(14(24)21(20)2)18-19-12-9(7-15)8-17-22(12)10-5-3-4-6-16-10;1-20-11(23)9(12(24)21(20)2)18-19-10-8(6-14)7-17-22(10)13-15-4-3-5-16-13/h1-2,4-7,10-16,18,21-23,35,47H,3,8-9,17,19-20H2;6-11,15,33,45H,3-5,12-13,16-17,28H2,1-2H3;2-11,26H,1H3;3-6,8,23H,1-2H3;3-5,7,23H,1-2H3/b24-22-,35-21+,39-38+,42-41+;35-19?,37-36+;22-21+;2*19-18+.

What are the key properties of 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate?

5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate has a molecular weight of 2347.29 g/mol, XLogP of 9.13, 40 rotatable bonds, 8 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[5-[4-[[amino(pyrimidin-2-yl)amino]methylhydrazinylidene]-2-methyl-3-oxopyrazolidin-1-yl]pentyl]-3-hydroxy-2-methyl-5-oxopyrazol-4-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[(3-hydroxy-1,2-dimethyl-5-oxopyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-hydroxy-1-methyl-2-phenyl-4-[(2-pyridin-2-yl-1,2,4-triazol-3-yl)diazenyl]pyrazol-3-one;5-[(Z)-2-methanimidoyl-3-(2-oxoethyldiazenyl)prop-2-enoyl]oxypentyl 5-[(3-hydroxy-5-oxo-1,2-diphenylpyrazol-4-yl)diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 160862848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).