N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate

C94H74ClN41O13 — CID 157198987

IUPACN-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate
SMILESCC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C(N)=O.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1Cl.COC(=O)c1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(C)=O
InChIInChI=1S/C20H16N8O4.C19H15N9O3.C19H16N8O2.C18H13ClN8O2.C18H14N8O2/c1-12(29)16(18(30)25-15-7-4-3-6-14(15)19(31)32-2)26-27-17-13(10-21)11-24-28(17)20-22-8-5-9-23-20;1-11(29)15(18(31)25-14-6-3-2-5-13(14)16(21)30)26-27-17-12(9-20)10-24-28(17)19-22-7-4-8-23-19;1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19;1-11(28)15(17(29)24-14-6-3-2-5-13(14)19)25-26-16-12(9-20)10-23-27(16)18-21-7-4-8-22-18;1-12(27)15(17(28)23-14-6-3-2-4-7-14)24-25-16-13(10-19)11-22-26(16)18-20-8-5-9-21-18/h3-9,11,16H,1-2H3,(H,25,30);2-8,10,15H,1H3,(H2,21,30)(H,25,31);3-9,11,16H,1-2H3,(H,24,29);2-8,10,15H,1H3,(H,24,29);2-9,11,15H,1H3,(H,23,28)/b2*27-26+;2*26-25+;25-24+
InChIKeyAQORBXANFRYFNK-KQDFJBKASA-N
MW2021.35 g/mol
LogP10.92
Rot. Bonds32

About N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate

N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate (PubChem CID 157198987) has the molecular formula C94H74ClN41O13 and a molecular weight of 2021.35 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate
PubChem CID157198987
Molecular FormulaC94H74ClN41O13
Molecular Weight2021.35 g/mol
Exact Mass2019.61
IUPAC NameN-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate
SMILESCC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C(N)=O.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1Cl.COC(=O)c1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(C)=O
InChIInChI=1S/C20H16N8O4.C19H15N9O3.C19H16N8O2.C18H13ClN8O2.C18H14N8O2/c1-12(29)16(18(30)25-15-7-4-3-6-14(15)19(31)32-2)26-27-17-13(10-21)11-24-28(17)20-22-8-5-9-23-20;1-11(29)15(18(31)25-14-6-3-2-5-13(14)16(21)30)26-27-17-12(9-20)10-24-28(17)19-22-7-4-8-23-19;1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19;1-11(28)15(17(29)24-14-6-3-2-5-13(14)19)25-26-16-12(9-20)10-23-27(16)18-21-7-4-8-22-18;1-12(27)15(17(28)23-14-6-3-2-4-7-14)24-25-16-13(10-19)11-22-26(16)18-20-8-5-9-21-18/h3-9,11,16H,1-2H3,(H,25,30);2-8,10,15H,1H3,(H2,21,30)(H,25,31);3-9,11,16H,1-2H3,(H,24,29);2-8,10,15H,1H3,(H,24,29);2-9,11,15H,1H3,(H,23,28)/b2*27-26+;2*26-25+;25-24+
InChIKeyAQORBXANFRYFNK-KQDFJBKASA-N
XLogP10.92
TPSA760.79 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds32
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002021.35
LogP ≤ 510.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate with MolForge

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Related Compounds

5-[[5-amino-1-[4-[5-amino-4-[[1-(2,6-dichlorophenyl)-4-isocyanopyrazol-5-yl]diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(2,6-dichlorophenyl)pyrazole-4-carbonitrile;5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-3-methyl-1-pyridin-2-ylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-methyl-1-pyridin-2-ylpyrazole-4-carbonitrile;5-[[5-amino-1-[4-[5-amino-4-[(4-isocyano-1-phenylpyrazol-5-yl)diazenyl]-3-methylpyrazol-1-yl]-6-hydroxy-1,3,5-triazin-2-yl]-3-methylpyrazol-4-yl]diazenyl]-1-phenylpyrazole-4-carbonitrile;4-[3-[3-[5-[[5-amino-1-[2-(2-carboxyethylamino)-6-oxo-1H-1,3,5-triazin-4-yl]-3-methylpyrazol-4-yl]diazenyl]-1-(4-carboxyphenyl)-4-isocyanopyrazol-3-yl]propyl]-5-[[5-amino-3-methyl-1-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)pyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzoic acid
CID 157612116
[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-(2-morpholin-4-ylethylamino)-4-oxobutanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] 4-oxopentanoate;[(3R,4S)-1-[2-[(2S)-1-[5-chloro-2-(ethylamino)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-cyanopyrrolidin-3-yl] pyridine-3-carboxylate
CID 158062477
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-(tetrazol-2-yl)benzoic acid
CID 158364863
tert-butyl (2R,4R)-4-amino-2-methylpyrrolidine-1-carboxylate;2-chloropyridine-4-carbonitrile;2-formazan-1-ylbenzoic acid;2-[[(1S,3S)-3-methylcyclopentyl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methylpyrrolidin-3-yl]amino]pyridine-4-carbonitrile;2-[[(3R,5R)-5-methyl-1-[2-(tetrazol-2-yl)benzoyl]pyrrolidin-3-yl]amino]pyridine-4-carbonitrile
CID 158791041

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate?
The IUPAC name of N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate (CID 157198987) is N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate?
The canonical SMILES for N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate is CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1C(N)=O.CC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(=O)Nc1ccccc1Cl.COC(=O)c1ccccc1NC(=O)C(/N=N/c1c(C#N)cnn1-c1ncccn1)C(C)=O.
What is the InChIKey of N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate?
The InChIKey is AQORBXANFRYFNK-KQDFJBKASA-N. The full InChI is InChI=1S/C20H16N8O4.C19H15N9O3.C19H16N8O2.C18H13ClN8O2.C18H14N8O2/c1-12(29)16(18(30)25-15-7-4-3-6-14(15)19(31)32-2)26-27-17-13(10-21)11-24-28(17)20-22-8-5-9-23-20;1-11(29)15(18(31)25-14-6-3-2-5-13(14)16(21)30)26-27-17-12(9-20)10-24-28(17)19-22-7-4-8-23-19;1-12-6-3-4-7-15(12)24-18(29)16(13(2)28)25-26-17-14(10-20)11-23-27(17)19-21-8-5-9-22-19;1-11(28)15(17(29)24-14-6-3-2-5-13(14)19)25-26-16-12(9-20)10-23-27(16)18-21-7-4-8-22-18;1-12(27)15(17(28)23-14-6-3-2-4-7-14)24-25-16-13(10-19)11-22-26(16)18-20-8-5-9-21-18/h3-9,11,16H,1-2H3,(H,25,30);2-8,10,15H,1H3,(H2,21,30)(H,25,31);3-9,11,16H,1-2H3,(H,24,29);2-8,10,15H,1H3,(H,24,29);2-9,11,15H,1H3,(H,23,28)/b2*27-26+;2*26-25+;25-24+.
What are the key properties of N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate?
N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate has a molecular weight of 2021.35 g/mol, XLogP of 10.92, 32 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-N-(2-methylphenyl)-3-oxobutanamide;2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzamide;2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-N-phenylbutanamide;methyl 2-[[2-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxobutanoyl]amino]benzoate is sourced from PubChem (CID 157198987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).