ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

C26H21ClFN3O4 — CID 46094053

IUPACethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H21ClFN3O4/c1-2-34-26(33)23-15-24(31(30-23)21-8-4-6-19(28)14-21)17-5-3-7-20(13-17)29-25(32)16-35-22-11-9-18(27)10-12-22/h3-15H,2,16H2,1H3,(H,29,32)
InChIKeyCAGYADNVONWIDB-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.53
Rot. Bonds8

About ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094053) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094053
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Nameethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C26H21ClFN3O4/c1-2-34-26(33)23-15-24(31(30-23)21-8-4-6-19(28)14-21)17-5-3-7-20(13-17)29-25(32)16-35-22-11-9-18(27)10-12-22/h3-15H,2,16H2,1H3,(H,29,32)
InChIKeyCAGYADNVONWIDB-UHFFFAOYSA-N
XLogP5.53
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.92
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46094053) is ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is CAGYADNVONWIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-2-34-26(33)23-15-24(31(30-23)21-8-4-6-19(28)14-21)17-5-3-7-20(13-17)29-25(32)16-35-22-11-9-18(27)10-12-22/h3-15H,2,16H2,1H3,(H,29,32).
What are the key properties of ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 493.92 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).