1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one

C141H140N47O15+ — CID 158125965

About 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one

1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one (PubChem CID 158125965) has the molecular formula C141H140N47O15+ and a molecular weight of 2732.98 g/mol. Its IUPAC name is 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one.

Molecular Properties

• Compound Name: 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one
• PubChem CID: 158125965
• Molecular Formula: C141H140N47O15+
• Molecular Weight: 2732.98 g/mol
• Exact Mass: 2731.16
• IUPAC Name: 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one
• SMILES: CCOC(=O)c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(-c2ccccc2)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(O)n(CCCC)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)n(-c2ccccc2)c1=O.[C-]#[N+]c1c[nH][n+](-c2ccccn2)c1/N=N/c1c(C)n([N+]#[C-])c(=O)n(CCCC)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1NC=C1C(=O)N(CCCC)C(=O)N(C2CCCCC2)C1C
• InChI: InChI=1S/C26H27N7O5.C25H31N7O2.C24H16N8O2.C24H26N8O2.C23H22N8O2.C19H17N9O2/c1-6-38-24(36)18-20(26(2,3)4)30-33(17-14-10-11-15-27-17)21(18)29-28-19-22(34)31(5)25(37)32(23(19)35)16-12-8-7-9-13-16;1-4-5-15-30-24(33)20(18(2)31(25(30)34)19-11-7-6-8-12-19)16-28-23-21(26-3)17-29-32(23)22-13-9-10-14-27-22;1-25-19-16-27-30(20-14-8-9-15-26-20)22(19)29-28-21-23(33)31(17-10-4-2-5-11-17)32(24(21)34)18-12-6-3-7-13-18;1-8-9-14-31-22(33)17(25-6)15(2)18(23(31)34)28-29-21-19(26-7)20(24(3,4)5)30-32(21)16-12-10-11-13-27-16;1-23(2,3)19-17(24-4)20(30(28-19)16-13-9-10-14-25-16)27-26-18-21(32)29(5)31(22(18)33)15-11-7-6-8-12-15;1-5-6-11-26-18(29)16(13(2)27(21-4)19(26)30)24-25-17-14(20-3)12-23-28(17)15-9-7-8-10-22-15/h7-15,34H,6H2,1-5H3;9-10,13-14,16-19,28H,4-8,11-12,15H2,1-2H3;2-16,33H;10-13,33H,8-9,14H2,1-5H3;6-14,32H,1-3,5H3;7-10,12H,5-6,11H2,1-2H3/p+1/b29-28+;;2*29-28+;27-26+;25-24+
• InChIKey: QAGCSNNPVHKQJK-PPLHRUOFSA-O
• XLogP: 27.04
• TPSA: 663.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 51
• Rotatable Bonds: 34
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2732.98
LogP ≤ 5	27.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one?

The IUPAC name of 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one (CID 158125965) is 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one.

What is the SMILES notation for 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one?

The canonical SMILES for 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one is CCOC(=O)c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)c(=O)n(-c2ccccc2)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(C)c([N+]#[C-])c(O)n(CCCC)c1=O.[C-]#[N+]c1c(C(C)(C)C)nn(-c2ccccn2)c1/N=N/c1c(O)n(C)n(-c2ccccc2)c1=O.[C-]#[N+]c1c[nH][n+](-c2ccccn2)c1/N=N/c1c(C)n([N+]#[C-])c(=O)n(CCCC)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1/N=N/c1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O.[C-]#[N+]c1cnn(-c2ccccn2)c1NC=C1C(=O)N(CCCC)C(=O)N(C2CCCCC2)C1C.

What is the InChIKey of 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one?

The InChIKey is QAGCSNNPVHKQJK-PPLHRUOFSA-O. The full InChI is InChI=1S/C26H27N7O5.C25H31N7O2.C24H16N8O2.C24H26N8O2.C23H22N8O2.C19H17N9O2/c1-6-38-24(36)18-20(26(2,3)4)30-33(17-14-10-11-15-27-17)21(18)29-28-19-22(34)31(5)25(37)32(23(19)35)16-12-8-7-9-13-16;1-4-5-15-30-24(33)20(18(2)31(25(30)34)19-11-7-6-8-12-19)16-28-23-21(26-3)17-29-32(23)22-13-9-10-14-27-22;1-25-19-16-27-30(20-14-8-9-15-26-20)22(19)29-28-21-23(33)31(17-10-4-2-5-11-17)32(24(21)34)18-12-6-3-7-13-18;1-8-9-14-31-22(33)17(25-6)15(2)18(23(31)34)28-29-21-19(26-7)20(24(3,4)5)30-32(21)16-12-10-11-13-27-16;1-23(2,3)19-17(24-4)20(30(28-19)16-13-9-10-14-25-16)27-26-18-21(32)29(5)31(22(18)33)15-11-7-6-8-12-15;1-5-6-11-26-18(29)16(13(2)27(21-4)19(26)30)24-25-17-14(20-3)12-23-28(17)15-9-7-8-10-22-15/h7-15,34H,6H2,1-5H3;9-10,13-14,16-19,28H,4-8,11-12,15H2,1-2H3;2-16,33H;10-13,33H,8-9,14H2,1-5H3;6-14,32H,1-3,5H3;7-10,12H,5-6,11H2,1-2H3/p+1/b29-28+;;2*29-28+;27-26+;25-24+.

What are the key properties of 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one?

1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one has a molecular weight of 2732.98 g/mol, XLogP of 27.04, 34 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-6-hydroxy-5-isocyano-4-methylpyridin-2-one;3-butyl-1-cyclohexyl-5-[[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)amino]methylidene]-6-methyl-1,3-diazinane-2,4-dione;3-butyl-1-isocyano-5-[(4-isocyano-2-pyridin-2-yl-1H-pyrazol-2-ium-3-yl)diazenyl]-6-methylpyrimidine-2,4-dione;4-[(3-tert-butyl-4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-5-hydroxy-1-methyl-2-phenylpyrazol-3-one;ethyl 3-tert-butyl-5-[(6-hydroxy-1-methyl-2,4-dioxo-3-phenylpyrimidin-5-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate;5-hydroxy-4-[(4-isocyano-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-1,2-diphenylpyrazol-3-one is sourced from PubChem (CID 158125965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).