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

C26H21ClFN3O4 — CID 46094169

IUPACethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)COc3cccc(Cl)c3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H21ClFN3O4/c1-2-34-26(33)22-15-24(31(30-22)23-12-4-3-11-21(23)28)17-7-5-9-19(13-17)29-25(32)16-35-20-10-6-8-18(27)14-20/h3-15H,2,16H2,1H3,(H,29,32)
InChIKeyBCVBKIIJYUECDT-UHFFFAOYSA-N
MW493.92 g/mol
LogP5.53
Rot. Bonds8

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

ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094169) has the molecular formula C26H21ClFN3O4 and a molecular weight of 493.92 g/mol. Its IUPAC name is ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094169
Molecular FormulaC26H21ClFN3O4
Molecular Weight493.92 g/mol
Exact Mass493.12
IUPAC Nameethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)COc3cccc(Cl)c3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C26H21ClFN3O4/c1-2-34-26(33)22-15-24(31(30-22)23-12-4-3-11-21(23)28)17-7-5-9-19(13-17)29-25(32)16-35-20-10-6-8-18(27)14-20/h3-15H,2,16H2,1H3,(H,29,32)
InChIKeyBCVBKIIJYUECDT-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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Related Compounds

Ethyl 1-[[3-[(2-chloroacetyl)amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 141741220
Ethyl 2-[4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]phenoxy]-2-methylpropanoate
CID 70683449
Ethyl 1-(4-chlorophenyl)-5-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
CID 118736028
Ethyl 1-(4-chlorophenyl)-5-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-3-carboxylate
CID 118736179
Ethyl 1-(4-chlorophenyl)-3-[3-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
CID 118736192
Ethyl 1-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoyloxy)phenyl]pyrazole-5-carboxylate
CID 118736197
Ethyl 3-(4-phenoxyphenyl)-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-5-carboxylate
CID 141741239
ethyl 1-[[3-[[(E)-but-2-enoyl]amino]phenyl]methyl]-3-(4-phenoxyphenyl)pyrazole-5-carboxylate
CID 155526784
[2-(3-Fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 2403841
Ethyl 1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 15002724
Ethyl 1-(4-fluorophenyl)-5-{4-[4-(2-phenoxypropanoyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46093306
Ethyl 1-(3-fluorophenyl)-5-{4-[4-(2-phenoxypropanoyl)piperazin-1-YL]phenyl}-1H-pyrazole-3-carboxylate
CID 46093311

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 46094169) is ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)COc3cccc(Cl)c3)c2)n(-c2ccccc2F)n1.
What is the InChIKey of ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is BCVBKIIJYUECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN3O4/c1-2-34-26(33)22-15-24(31(30-22)23-12-4-3-11-21(23)28)17-7-5-9-19(13-17)29-25(32)16-35-20-10-6-8-18(27)14-20/h3-15H,2,16H2,1H3,(H,29,32).
What are the key properties of ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[[2-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-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-(3-chlorophenoxy)acetyl]amino]phenyl]-1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).