N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate

C93H65ClN30O13S — CID 158080375

About N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate

N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 158080375) has the molecular formula C93H65ClN30O13S and a molecular weight of 1878.26 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate
• PubChem CID: 158080375
• Molecular Formula: C93H65ClN30O13S
• Molecular Weight: 1878.26 g/mol
• Exact Mass: 1876.48
• IUPAC Name: N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cc2ccccc2c(/N=N/c2c(C(=O)OC)cnn2C)c1O.[C-]#[N+]c1c(C)nn(-c2nccs2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)nc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cccnc2C(N)=O)cc2ccccc12
• InChI: InChI=1S/C26H19N7O3S.C25H16N10O3.C24H14ClN9O2.C18H16N4O5/c1-15-21(27-2)24(33(32-15)26-28-11-12-37-26)31-30-22-19-6-4-3-5-17(19)13-20(23(22)35)25(36)29-18-9-7-16(14-34)8-10-18;1-27-18-13-31-35(25-29-10-5-11-30-25)23(18)34-33-19-15-7-3-2-6-14(15)12-16(21(19)36)24(38)32-17-8-4-9-28-20(17)22(26)37;1-26-18-13-30-34(24-27-9-4-10-28-24)22(18)33-32-20-16-6-3-2-5-14(16)11-17(21(20)35)23(36)31-15-7-8-19(25)29-12-15;1-22-16(13(9-19-22)18(25)27-3)21-20-14-11-7-5-4-6-10(11)8-12(15(14)23)17(24)26-2/h3-13,34-35H,14H2,1H3,(H,29,36);2-13,36H,(H2,26,37)(H,32,38);2-13,35H,(H,31,36);4-9,23H,1-3H3/b31-30+;34-33+;33-32+;21-20+
• InChIKey: FMWNSQALOYJJRQ-QWPKASQFSA-N
• XLogP: 19.50
• TPSA: 557.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 21
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1878.26
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate?

The IUPAC name of N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate (CID 158080375) is N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1cc2ccccc2c(/N=N/c2c(C(=O)OC)cnn2C)c1O.[C-]#[N+]c1c(C)nn(-c2nccs2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(CO)cc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccc(Cl)nc2)cc2ccccc12.[C-]#[N+]c1cnn(-c2ncccn2)c1/N=N/c1c(O)c(C(=O)Nc2cccnc2C(N)=O)cc2ccccc12.

What is the InChIKey of N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate?

The InChIKey is FMWNSQALOYJJRQ-QWPKASQFSA-N. The full InChI is InChI=1S/C26H19N7O3S.C25H16N10O3.C24H14ClN9O2.C18H16N4O5/c1-15-21(27-2)24(33(32-15)26-28-11-12-37-26)31-30-22-19-6-4-3-5-17(19)13-20(23(22)35)25(36)29-18-9-7-16(14-34)8-10-18;1-27-18-13-31-35(25-29-10-5-11-30-25)23(18)34-33-19-15-7-3-2-6-14(15)12-16(21(19)36)24(38)32-17-8-4-9-28-20(17)22(26)37;1-26-18-13-30-34(24-27-9-4-10-28-24)22(18)33-32-20-16-6-3-2-5-14(16)11-17(21(20)35)23(36)31-15-7-8-19(25)29-12-15;1-22-16(13(9-19-22)18(25)27-3)21-20-14-11-7-5-4-6-10(11)8-12(15(14)23)17(24)26-2/h3-13,34-35H,14H2,1H3,(H,29,36);2-13,36H,(H2,26,37)(H,32,38);2-13,35H,(H,31,36);4-9,23H,1-3H3/b31-30+;34-33+;33-32+;21-20+.

What are the key properties of N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate?

N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 1878.26 g/mol, XLogP of 19.50, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-pyridinyl)-3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carboxamide;3-hydroxy-N-[4-(hydroxymethyl)phenyl]-4-[[4-isocyano-3-methyl-1-(1,3-thiazol-2-yl)pyrazol-5-yl]diazenyl]naphthalene-2-carboxamide;3-[[3-hydroxy-4-[(4-isocyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]naphthalene-2-carbonyl]amino]pyridine-2-carboxamide;methyl 5-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 158080375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).