[4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C91H61N51O12 — CID 158840376

About [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

[4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 158840376) has the molecular formula C91H61N51O12 and a molecular weight of 2060.83 g/mol. Its IUPAC name is [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
• PubChem CID: 158840376
• Molecular Formula: C91H61N51O12
• Molecular Weight: 2060.83 g/mol
• Exact Mass: 2059.57
• IUPAC Name: [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
• SMILES: CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.COC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.N#Cc1cnn(-c2nc(=O)[nH]c(=O)[nH]2)c1/N=N/c1c(NC(N)=O)[nH]n(-c2ccccc2)c1=O.N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(C#N)[nH]n(-c2ccccc2)c1=O.N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(C(N)=O)[nH]n(-c2ccccc2)c1=O
• InChI: InChI=1S/C19H14N10O2.C19H13N9O3.C18H12N10O2.C18H10N10O.C17H12N12O4/c1-12(30)24-16-15(18(31)28(27-16)14-6-3-2-4-7-14)25-26-17-13(10-20)11-23-29(17)19-21-8-5-9-22-19;1-31-18(30)15-14(17(29)27(26-15)13-6-3-2-4-7-13)24-25-16-12(10-20)11-23-28(16)19-21-8-5-9-22-19;19-9-11-10-23-28(18-21-7-4-8-22-18)16(11)25-24-14-13(15(20)29)26-27(17(14)30)12-5-2-1-3-6-12;19-9-12-11-23-28(18-21-7-4-8-22-18)16(12)25-24-15-14(10-20)26-27(17(15)29)13-5-2-1-3-6-13;18-6-8-7-20-29(15-22-16(32)24-17(33)23-15)12(8)26-25-10-11(21-14(19)31)27-28(13(10)30)9-4-2-1-3-5-9/h2-9,11,27H,1H3,(H,24,30);2-9,11,26H,1H3;1-8,10,26H,(H2,20,29);1-8,11,26H;1-5,7,27H,(H3,19,21,31)(H2,22,23,24,32,33)/b26-25+;3*25-24+;26-25+
• InChIKey: TZHDWCKTAVUJFG-DHUNEBMKSA-N
• XLogP: 8.33
• TPSA: 879.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 52
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.83
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?

The IUPAC name of [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 158840376) is [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

What is the SMILES notation for [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?

The canonical SMILES for [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.COC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1c(C#N)cnn1-c1ncccn1.N#Cc1cnn(-c2nc(=O)[nH]c(=O)[nH]2)c1/N=N/c1c(NC(N)=O)[nH]n(-c2ccccc2)c1=O.N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(C#N)[nH]n(-c2ccccc2)c1=O.N#Cc1cnn(-c2ncccn2)c1/N=N/c1c(C(N)=O)[nH]n(-c2ccccc2)c1=O.

What is the InChIKey of [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?

The InChIKey is TZHDWCKTAVUJFG-DHUNEBMKSA-N. The full InChI is InChI=1S/C19H14N10O2.C19H13N9O3.C18H12N10O2.C18H10N10O.C17H12N12O4/c1-12(30)24-16-15(18(31)28(27-16)14-6-3-2-4-7-14)25-26-17-13(10-20)11-23-29(17)19-21-8-5-9-22-19;1-31-18(30)15-14(17(29)27(26-15)13-6-3-2-4-7-13)24-25-16-12(10-20)11-23-28(16)19-21-8-5-9-22-19;19-9-11-10-23-28(18-21-7-4-8-22-18)16(11)25-24-14-13(15(20)29)26-27(17(14)30)12-5-2-1-3-6-12;19-9-12-11-23-28(18-21-7-4-8-22-18)16(12)25-24-15-14(10-20)26-27(17(15)29)13-5-2-1-3-6-13;18-6-8-7-20-29(15-22-16(32)24-17(33)23-15)12(8)26-25-10-11(21-14(19)31)27-28(13(10)30)9-4-2-1-3-5-9/h2-9,11,27H,1H3,(H,24,30);2-9,11,26H,1H3;1-8,10,26H,(H2,20,29);1-8,11,26H;1-5,7,27H,(H3,19,21,31)(H2,22,23,24,32,33)/b26-25+;3*25-24+;26-25+.

What are the key properties of [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?

[4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 2060.83 g/mol, XLogP of 8.33, 24 rotatable bonds, 11 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-cyano-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)pyrazol-5-yl]diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]urea;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carbonitrile;4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide;N-[4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazol-5-yl]acetamide;methyl 4-[(4-cyano-1-pyrimidin-2-ylpyrazol-5-yl)diazenyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 158840376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).