N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate

C24H33ClN4O5S — CID 87953084

About N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate

N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate (PubChem CID 87953084) has the molecular formula C24H33ClN4O5S and a molecular weight of 525.07 g/mol. Its IUPAC name is N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

• Compound Name: N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
• PubChem CID: 87953084
• Molecular Formula: C24H33ClN4O5S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.19
• IUPAC Name: N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
• SMILES: CCN(CC)CC.CCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=NN1c1ncccc1Cl
• InChI: InChI=1S/C18H18ClN3O5S.C6H15N/c1-3-26-18(23)15-11-16(21-22(15)17-14(19)5-4-10-20-17)27-28(24,25)13-8-6-12(2)7-9-13;1-4-7(5-2)6-3/h4-10,15H,3,11H2,1-2H3;4-6H2,1-3H3
• InChIKey: UJKURCKPDBATBN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 101.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?

The IUPAC name of N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate (CID 87953084) is N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate.

What is the SMILES notation for N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?

The canonical SMILES for N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate is CCN(CC)CC.CCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=NN1c1ncccc1Cl.

What is the InChIKey of N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?

The InChIKey is UJKURCKPDBATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S.C6H15N/c1-3-26-18(23)15-11-16(21-22(15)17-14(19)5-4-10-20-17)27-28(24,25)13-8-6-12(2)7-9-13;1-4-7(5-2)6-3/h4-10,15H,3,11H2,1-2H3;4-6H2,1-3H3.

What are the key properties of N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?

N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 525.07 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethylethanamine;ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 87953084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).