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

C25H18F3N3O3 — CID 46094099

IUPACethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C25H18F3N3O3/c1-2-34-25(33)22-14-23(31(30-22)21-8-4-6-17(26)13-21)15-5-3-7-20(11-15)29-24(32)16-9-18(27)12-19(28)10-16/h3-14H,2H2,1H3,(H,29,32)
InChIKeyKBIFVVDMKFBQGM-UHFFFAOYSA-N
MW465.43 g/mol
LogP5.39
Rot. Bonds6

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

ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094099) has the molecular formula C25H18F3N3O3 and a molecular weight of 465.43 g/mol. Its IUPAC name is ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094099
Molecular FormulaC25H18F3N3O3
Molecular Weight465.43 g/mol
Exact Mass465.13
IUPAC Nameethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C25H18F3N3O3/c1-2-34-25(33)22-14-23(31(30-22)21-8-4-6-17(26)13-21)15-5-3-7-20(11-15)29-24(32)16-9-18(27)12-19(28)10-16/h3-14H,2H2,1H3,(H,29,32)
InChIKeyKBIFVVDMKFBQGM-UHFFFAOYSA-N
XLogP5.39
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-benzamidophenyl)-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46093999
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083
ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 46094112
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 5-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094009
ethyl 5-[3-[(3,4-difluorobenzoyl)amino]phenyl]-1-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 46094303
ethyl 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 1-(4-methoxyphenyl)-5-[3-[(4-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094228
ethyl 5-[3-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094071
ethyl 5-[3-[(5-chloro-1-methylpyrazole-4-carbonyl)amino]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094439
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46094099) is ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)n(-c2cccc(F)c2)n1.
What is the InChIKey of ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is KBIFVVDMKFBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3/c1-2-34-25(33)22-14-23(31(30-22)21-8-4-6-17(26)13-21)15-5-3-7-20(11-15)29-24(32)16-9-18(27)12-19(28)10-16/h3-14H,2H2,1H3,(H,29,32).
What are the key properties of ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 465.43 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(3,5-difluorobenzoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).