ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate

C26H21F2N3O4 — CID 46094303

IUPACethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C26H21F2N3O4/c1-3-35-26(33)23-15-24(31(30-23)19-8-10-20(34-2)11-9-19)16-5-4-6-18(13-16)29-25(32)17-7-12-21(27)22(28)14-17/h4-15H,3H2,1-2H3,(H,29,32)
InChIKeyQOJSQDGFHFMGKV-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.26
Rot. Bonds7

About ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (PubChem CID 46094303) has the molecular formula C26H21F2N3O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
PubChem CID46094303
Molecular FormulaC26H21F2N3O4
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Nameethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n(-c2ccc(OC)cc2)n1
InChIInChI=1S/C26H21F2N3O4/c1-3-35-26(33)23-15-24(31(30-23)19-8-10-20(34-2)11-9-19)16-5-4-6-18(13-16)29-25(32)17-7-12-21(27)22(28)14-17/h4-15H,3H2,1-2H3,(H,29,32)
InChIKeyQOJSQDGFHFMGKV-UHFFFAOYSA-N
XLogP5.26
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 1-(4-methoxyphenyl)-5-[3-(2-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094327
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 5-[3-[(2,5-dimethylfuran-3-carbonyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094395
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094099
ethyl 1-(4-methoxyphenyl)-5-[3-(2-phenoxypropanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094326
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[3-[(3-methoxybenzoyl)amino]phenyl]-1-pyridin-2-ylpyrazole-3-carboxylate
CID 46094004

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate (CID 46094303) is ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccc(F)c(F)c3)c2)n(-c2ccc(OC)cc2)n1.
What is the InChIKey of ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
The InChIKey is QOJSQDGFHFMGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4/c1-3-35-26(33)23-15-24(31(30-23)19-8-10-20(34-2)11-9-19)16-5-4-6-18(13-16)29-25(32)17-7-12-21(27)22(28)14-17/h4-15H,3H2,1-2H3,(H,29,32).
What are the key properties of ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate has a molecular weight of 477.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).