diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate

C25H23N3O6 — CID 45268756

IUPACdiethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)c1onc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C25H23N3O6/c1-4-32-24(29)20-22(27-34-23(20)25(30)33-5-2)19-15-28(17-9-7-6-8-10-17)26-21(19)16-11-13-18(31-3)14-12-16/h6-15H,4-5H2,1-3H3
InChIKeySHUMPUCFWYKXDH-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.56
Rot. Bonds8

About diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate

diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate (PubChem CID 45268756) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate
PubChem CID45268756
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Namediethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate
SMILESCCOC(=O)c1onc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OCC
InChIInChI=1S/C25H23N3O6/c1-4-32-24(29)20-22(27-34-23(20)25(30)33-5-2)19-15-28(17-9-7-6-8-10-17)26-21(19)16-11-13-18(31-3)14-12-16/h6-15H,4-5H2,1-3H3
InChIKeySHUMPUCFWYKXDH-UHFFFAOYSA-N
XLogP4.56
TPSA105.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate (CID 45268756) is diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate is CCOC(=O)c1onc(-c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is SHUMPUCFWYKXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-4-32-24(29)20-22(27-34-23(20)25(30)33-5-2)19-15-28(17-9-7-6-8-10-17)26-21(19)16-11-13-18(31-3)14-12-16/h6-15H,4-5H2,1-3H3.
What are the key properties of diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate?
diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 461.47 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 45268756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).