ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

C25H26FN3O5 — CID 46094112

IUPACethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)CCCC(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2cccc(F)c2)c1
InChIInChI=1S/C25H26FN3O5/c1-3-33-24(31)13-7-12-23(30)27-19-10-5-8-17(14-19)22-16-21(25(32)34-4-2)28-29(22)20-11-6-9-18(26)15-20/h5-6,8-11,14-16H,3-4,7,12-13H2,1-2H3,(H,27,30)
InChIKeyUEISWOOOOBLBMU-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.53
Rot. Bonds10

About ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 46094112) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID46094112
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Nameethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)CCCC(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2cccc(F)c2)c1
InChIInChI=1S/C25H26FN3O5/c1-3-33-24(31)13-7-12-23(30)27-19-10-5-8-17(14-19)22-16-21(25(32)34-4-2)28-29(22)20-11-6-9-18(26)15-20/h5-6,8-11,14-16H,3-4,7,12-13H2,1-2H3,(H,27,30)
InChIKeyUEISWOOOOBLBMU-UHFFFAOYSA-N
XLogP4.53
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 5-[3-(butanoylamino)phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46094269
ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-3-carboxylate
CID 46094083
ethyl 5-[3-[(2-cyclopentylacetyl)amino]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 46094150
ethyl 1-(4-fluorophenyl)-5-[3-[(2-methylbenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094214
ethyl 1-(4-fluorophenyl)-5-[3-[[(2S)-2-methylpentanoyl]amino]phenyl]pyrazole-3-carboxylate
CID 92769830
ethyl 1-(4-methoxyphenyl)-5-[3-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 46094367
ethyl 1-(4-fluorophenyl)-5-[3-[(2,3,5-trifluorobenzoyl)amino]phenyl]pyrazole-3-carboxylate
CID 46094373
ethyl 1-(4-methoxyphenyl)-5-[3-(3-methylbutanoylamino)phenyl]pyrazole-3-carboxylate
CID 46094256
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 46094112) is ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)CCCC(=O)Nc1cccc(-c2cc(C(=O)OCC)nn2-c2cccc(F)c2)c1.
What is the InChIKey of ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is UEISWOOOOBLBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-3-33-24(31)13-7-12-23(30)27-19-10-5-8-17(14-19)22-16-21(25(32)34-4-2)28-29(22)20-11-6-9-18(26)15-20/h5-6,8-11,14-16H,3-4,7,12-13H2,1-2H3,(H,27,30).
What are the key properties of ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[(5-ethoxy-5-oxopentanoyl)amino]phenyl]-1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46094112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).