[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate

C114H85N27O18 — CID 162255528

About [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate

[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 162255528) has the molecular formula C114H85N27O18 and a molecular weight of 2121.10 g/mol. Its IUPAC name is [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 162255528
• Molecular Formula: C114H85N27O18
• Molecular Weight: 2121.10 g/mol
• Exact Mass: 2119.66
• IUPAC Name: [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(C)=O)cc2ccccc12.COC(=O)c1cnn(C)c1/N=N/c1c(O)c(C(=O)c2ccncc2)cc2ccccc12.COC(=O)c1cnn(C)c1/N=N/c1c(O)c(C(C)=O)cc2ccccc12.COc1ccc(C(=O)c2cc3ccccc3c(/N=N/c3c(C(N)=O)cnn3-c3ncccn3)c2O)cc1.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)c2ccccc2)cc2ccccc12
• InChI: InChI=1S/C26H19N7O4.C25H15N7O2.C23H18N4O4.C22H17N5O4.C18H16N4O4/c1-37-17-9-7-15(8-10-17)22(34)19-13-16-5-2-3-6-18(16)21(23(19)35)31-32-25-20(24(27)36)14-30-33(25)26-28-11-4-12-29-26;1-26-20-15-29-32(25-27-12-7-13-28-25)24(20)31-30-21-18-11-6-5-10-17(18)14-19(23(21)34)22(33)16-8-3-2-4-9-16;1-14(28)18-12-15-8-6-7-11-17(15)20(21(18)29)25-26-22-19(23(30)31-2)13-24-27(22)16-9-4-3-5-10-16;1-27-21(17(12-24-27)22(30)31-2)26-25-18-15-6-4-3-5-14(15)11-16(20(18)29)19(28)13-7-9-23-10-8-13;1-10(23)13-8-11-6-4-5-7-12(11)15(16(13)24)20-21-17-14(18(25)26-3)9-19-22(17)2/h2-14,35H,1H3,(H2,27,36);2-15,34H;3-13,29H,1-2H3;3-12,29H,1-2H3;4-9,24H,1-3H3/b32-31+;31-30+;2*26-25+;21-20+
• InChIKey: ZYNUILRNHGKMCN-DHFDZOTLSA-N
• XLogP: 22.92
• TPSA: 599.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2121.10
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate (CID 162255528) is [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(-c2ccccc2)c1/N=N/c1c(O)c(C(C)=O)cc2ccccc12.COC(=O)c1cnn(C)c1/N=N/c1c(O)c(C(=O)c2ccncc2)cc2ccccc12.COC(=O)c1cnn(C)c1/N=N/c1c(O)c(C(C)=O)cc2ccccc12.COc1ccc(C(=O)c2cc3ccccc3c(/N=N/c3c(C(N)=O)cnn3-c3ncccn3)c2O)cc1.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)c2ccccc2)cc2ccccc12.

What is the InChIKey of [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is ZYNUILRNHGKMCN-DHFDZOTLSA-N. The full InChI is InChI=1S/C26H19N7O4.C25H15N7O2.C23H18N4O4.C22H17N5O4.C18H16N4O4/c1-37-17-9-7-15(8-10-17)22(34)19-13-16-5-2-3-6-18(16)21(23(19)35)31-32-25-20(24(27)36)14-30-33(25)26-28-11-4-12-29-26;1-26-20-15-29-32(25-27-12-7-13-28-25)24(20)31-30-21-18-11-6-5-10-17(18)14-19(23(21)34)22(33)16-8-3-2-4-9-16;1-14(28)18-12-15-8-6-7-11-17(15)20(21(18)29)25-26-22-19(23(30)31-2)13-24-27(22)16-9-4-3-5-10-16;1-27-21(17(12-24-27)22(30)31-2)26-25-18-15-6-4-3-5-14(15)11-16(20(18)29)19(28)13-7-9-23-10-8-13;1-10(23)13-8-11-6-4-5-7-12(11)15(16(13)24)20-21-17-14(18(25)26-3)9-19-22(17)2/h2-14,35H,1H3,(H2,27,36);2-15,34H;3-13,29H,1-2H3;3-12,29H,1-2H3;4-9,24H,1-3H3/b32-31+;31-30+;2*26-25+;21-20+.

What are the key properties of [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate?

[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 2121.10 g/mol, XLogP of 22.92, 26 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalen-2-yl]-phenylmethanone;5-[[2-hydroxy-3-(4-methoxybenzoyl)naphthalen-1-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carboxamide;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate;methyl 5-[(3-acetyl-2-hydroxynaphthalen-1-yl)diazenyl]-1-phenylpyrazole-4-carboxylate;methyl 5-[[2-hydroxy-3-(pyridine-4-carbonyl)naphthalen-1-yl]diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 162255528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).