ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate

C23H20N4O4 — CID 46094130

IUPACethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccno3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C23H20N4O4/c1-3-30-23(29)19-14-20(27(26-19)18-9-4-6-15(2)12-18)16-7-5-8-17(13-16)25-22(28)21-10-11-24-31-21/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeyUSRAAZLEHKSPGE-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.26
Rot. Bonds6

About ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate

ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate (PubChem CID 46094130) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate
PubChem CID46094130
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)c3ccno3)c2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C23H20N4O4/c1-3-30-23(29)19-14-20(27(26-19)18-9-4-6-15(2)12-18)16-7-5-8-17(13-16)25-22(28)21-10-11-24-31-21/h4-14H,3H2,1-2H3,(H,25,28)
InChIKeyUSRAAZLEHKSPGE-UHFFFAOYSA-N
XLogP4.26
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate (CID 46094130) is ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)c3ccno3)c2)n(-c2cccc(C)c2)n1.
What is the InChIKey of ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate?
The InChIKey is USRAAZLEHKSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-3-30-23(29)19-14-20(27(26-19)18-9-4-6-15(2)12-18)16-7-5-8-17(13-16)25-22(28)21-10-11-24-31-21/h4-14H,3H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate?
ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methylphenyl)-5-[3-(1,2-oxazole-5-carbonylamino)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).