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

C18H18ClN3O5S — CID 22280356

IUPACethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=NN1c1ncccc1Cl
InChIInChI=1S/C18H18ClN3O5S/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/h4-10,15H,3,11H2,1-2H3
InChIKeyLPULNPVBYGZJMG-UHFFFAOYSA-N
MW423.88 g/mol
LogP2.90
Rot. Bonds5

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

ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate (PubChem CID 22280356) has the molecular formula C18H18ClN3O5S and a molecular weight of 423.88 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
PubChem CID22280356
Molecular FormulaC18H18ClN3O5S
Molecular Weight423.88 g/mol
Exact Mass423.07
IUPAC Nameethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=NN1c1ncccc1Cl
InChIInChI=1S/C18H18ClN3O5S/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/h4-10,15H,3,11H2,1-2H3
InChIKeyLPULNPVBYGZJMG-UHFFFAOYSA-N
XLogP2.90
TPSA98.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.88
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate (CID 22280356) is ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=NN1c1ncccc1Cl.
What is the InChIKey of ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is LPULNPVBYGZJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O5S/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/h4-10,15H,3,11H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate?
ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 423.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 22280356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).