ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

C24H17Cl2FN4O3 — CID 46094384

IUPACethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(Cl)cnc3Cl)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17Cl2FN4O3/c1-2-34-24(33)20-12-21(31(30-20)18-8-6-16(27)7-9-18)14-4-3-5-17(10-14)29-23(32)19-11-15(25)13-28-22(19)26/h3-13H,2H2,1H3,(H,29,32)
InChIKeyAXEILLFYYVAMSS-UHFFFAOYSA-N
MW499.33 g/mol
LogP5.81
Rot. Bonds6

About ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094384) has the molecular formula C24H17Cl2FN4O3 and a molecular weight of 499.33 g/mol. Its IUPAC name is ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094384
Molecular FormulaC24H17Cl2FN4O3
Molecular Weight499.33 g/mol
Exact Mass498.07
IUPAC Nameethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(Cl)cnc3Cl)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H17Cl2FN4O3/c1-2-34-24(33)20-12-21(31(30-20)18-8-6-16(27)7-9-18)14-4-3-5-17(10-14)29-23(32)19-11-15(25)13-28-22(19)26/h3-13H,2H2,1H3,(H,29,32)
InChIKeyAXEILLFYYVAMSS-UHFFFAOYSA-N
XLogP5.81
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate (CID 46094384) is ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(Cl)cnc3Cl)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is AXEILLFYYVAMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O3/c1-2-34-24(33)20-12-21(31(30-20)18-8-6-16(27)7-9-18)14-4-3-5-17(10-14)29-23(32)19-11-15(25)13-28-22(19)26/h3-13H,2H2,1H3,(H,29,32).
What are the key properties of ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 499.33 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(2,5-dichloropyridine-3-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).