4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate

C95H75N39O21S — CID 161181525

IUPAC4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccccc1-c1c(C(=O)O)c(O)[nH]c(=O)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ncccn1.COC(=O)c1cnn(C)c1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O.Cc1c(C(N)=O)c(O)n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.Cc1nn(-c2ccccc2)c(/N=N/c2cc(C#N)c(O)n(-c3ccncn3)c2=O)c1C(N)=O.Cc1nn(-c2ccccn2)c(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)c1C(=O)O
InChIInChI=1S/C22H18N8O7S.2C21H15N9O3.C18H15N7O4.C13H12N6O4/c1-11(31)26-13-7-4-3-6-12(13)15-16(21(34)35)19(32)27-20(33)17(15)28-29-18-14(38(2,36)37)10-25-30(18)22-23-8-5-9-24-22;1-12-15(17(23)31)19(32)29(14-6-3-2-4-7-14)20(33)16(12)27-28-18-13(10-22)11-26-30(18)21-24-8-5-9-25-21;1-12-17(18(23)31)19(30(28-12)14-5-3-2-4-6-14)27-26-15-9-13(10-22)20(32)29(21(15)33)16-7-8-24-11-25-16;1-9-11(8-19)16(26)24(3)17(27)14(9)21-22-15-13(18(28)29)10(2)23-25(15)12-6-4-5-7-20-12;1-6-7(4-14)11(20)16-12(21)9(6)17-18-10-8(13(22)23-3)5-15-19(10)2/h3-10H,1-2H3,(H,26,31)(H,34,35)(H2,27,32,33);2*2-9,11,32H,1H3,(H2,23,31);4-7,26H,1-3H3,(H,28,29);5H,1-3H3,(H2,16,20,21)/b29-28+;28-27+;27-26+;22-21+;18-17+
InChIKeyFMZGSAREFBOUHO-MZCUHJFQSA-N
MW2130.96 g/mol
LogP10.09
Rot. Bonds24

About 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate

4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate (PubChem CID 161181525) has the molecular formula C95H75N39O21S and a molecular weight of 2130.96 g/mol. Its IUPAC name is 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate
PubChem CID161181525
Molecular FormulaC95H75N39O21S
Molecular Weight2130.96 g/mol
Exact Mass2129.57
IUPAC Name4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccccc1-c1c(C(=O)O)c(O)[nH]c(=O)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ncccn1.COC(=O)c1cnn(C)c1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O.Cc1c(C(N)=O)c(O)n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.Cc1nn(-c2ccccc2)c(/N=N/c2cc(C#N)c(O)n(-c3ccncn3)c2=O)c1C(N)=O.Cc1nn(-c2ccccn2)c(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)c1C(=O)O
InChIInChI=1S/C22H18N8O7S.2C21H15N9O3.C18H15N7O4.C13H12N6O4/c1-11(31)26-13-7-4-3-6-12(13)15-16(21(34)35)19(32)27-20(33)17(15)28-29-18-14(38(2,36)37)10-25-30(18)22-23-8-5-9-24-22;1-12-15(17(23)31)19(32)29(14-6-3-2-4-7-14)20(33)16(12)27-28-18-13(10-22)11-26-30(18)21-24-8-5-9-25-21;1-12-17(18(23)31)19(30(28-12)14-5-3-2-4-6-14)27-26-15-9-13(10-22)20(32)29(21(15)33)16-7-8-24-11-25-16;1-9-11(8-19)16(26)24(3)17(27)14(9)21-22-15-13(18(28)29)10(2)23-25(15)12-6-4-5-7-20-12;1-6-7(4-14)11(20)16-12(21)9(6)17-18-10-8(13(22)23-3)5-15-19(10)2/h3-10H,1-2H3,(H,26,31)(H,34,35)(H2,27,32,33);2*2-9,11,32H,1H3,(H2,23,31);4-7,26H,1-3H3,(H,28,29);5H,1-3H3,(H2,16,20,21)/b29-28+;28-27+;27-26+;22-21+;18-17+
InChIKeyFMZGSAREFBOUHO-MZCUHJFQSA-N
XLogP10.09
TPSA881.28 Ų
H-Bond Donors12
H-Bond Acceptors53
Rotatable Bonds24
Heavy Atoms156
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002130.96
LogP ≤ 510.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate (CID 161181525) is 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate is CC(=O)Nc1ccccc1-c1c(C(=O)O)c(O)[nH]c(=O)c1/N=N/c1c(S(C)(=O)=O)cnn1-c1ncccn1.COC(=O)c1cnn(C)c1/N=N/c1c(C)c(C#N)c(O)[nH]c1=O.Cc1c(C(N)=O)c(O)n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.Cc1nn(-c2ccccc2)c(/N=N/c2cc(C#N)c(O)n(-c3ccncn3)c2=O)c1C(N)=O.Cc1nn(-c2ccccn2)c(/N=N/c2c(C)c(C#N)c(O)n(C)c2=O)c1C(=O)O.
What is the InChIKey of 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is FMZGSAREFBOUHO-MZCUHJFQSA-N. The full InChI is InChI=1S/C22H18N8O7S.2C21H15N9O3.C18H15N7O4.C13H12N6O4/c1-11(31)26-13-7-4-3-6-12(13)15-16(21(34)35)19(32)27-20(33)17(15)28-29-18-14(38(2,36)37)10-25-30(18)22-23-8-5-9-24-22;1-12-15(17(23)31)19(32)29(14-6-3-2-4-7-14)20(33)16(12)27-28-18-13(10-22)11-26-30(18)21-24-8-5-9-25-21;1-12-17(18(23)31)19(30(28-12)14-5-3-2-4-6-14)27-26-15-9-13(10-22)20(32)29(21(15)33)16-7-8-24-11-25-16;1-9-11(8-19)16(26)24(3)17(27)14(9)21-22-15-13(18(28)29)10(2)23-25(15)12-6-4-5-7-20-12;1-6-7(4-14)11(20)16-12(21)9(6)17-18-10-8(13(22)23-3)5-15-19(10)2/h3-10H,1-2H3,(H,26,31)(H,34,35)(H2,27,32,33);2*2-9,11,32H,1H3,(H2,23,31);4-7,26H,1-3H3,(H,28,29);5H,1-3H3,(H2,16,20,21)/b29-28+;28-27+;27-26+;22-21+;18-17+.
What are the key properties of 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate?
4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 2130.96 g/mol, XLogP of 10.09, 24 rotatable bonds, 12 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamidophenyl)-2-hydroxy-5-[(4-methylsulfonyl-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-6-oxo-1H-pyridine-3-carboxylic acid;5-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxo-3-pyridinyl)diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carboxylic acid;5-[(5-cyano-6-hydroxy-2-oxo-1-pyrimidin-4-yl-3-pyridinyl)diazenyl]-3-methyl-1-phenylpyrazole-4-carboxamide;5-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-2-hydroxy-4-methyl-6-oxo-1-phenylpyridine-3-carboxamide;methyl 5-[(5-cyano-6-hydroxy-4-methyl-2-oxo-1H-pyridin-3-yl)diazenyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 161181525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).