1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

C29H30Cl2N8O11S — CID 87379691

About 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (PubChem CID 87379691) has the molecular formula C29H30Cl2N8O11S and a molecular weight of 769.58 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
• PubChem CID: 87379691
• Molecular Formula: C29H30Cl2N8O11S
• Molecular Weight: 769.58 g/mol
• Exact Mass: 768.11
• IUPAC Name: 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
• SMILES: CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
• InChI: InChI=1S/C17H20N6O7S.C12H10Cl2N2O4/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);2-4H,5H2,1H3,(H,17,18)(H,19,20)
• InChIKey: XHNXPUHRQJUCOR-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 259.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.58
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide (CID 87379691) is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?

The InChIKey is XHNXPUHRQJUCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O7S.C12H10Cl2N2O4/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);2-4H,5H2,1H3,(H,17,18)(H,19,20).

What are the key properties of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide?

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide has a molecular weight of 769.58 g/mol, XLogP of 2.76, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide is sourced from PubChem (CID 87379691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).