5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

C23H21N3O5 — CID 56507158

IUPAC5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)OCc2ncc(-c3ccccc3)o2)C1
InChIInChI=1S/C23H21N3O5/c1-2-29-22(27)18-13-19(26(25-18)17-11-7-4-8-12-17)23(28)30-15-21-24-14-20(31-21)16-9-5-3-6-10-16/h3-12,14,19H,2,13,15H2,1H3
InChIKeyNCFSRGIHLPDFCT-UHFFFAOYSA-N
MW419.44 g/mol
LogP3.58
Rot. Bonds7

About 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 56507158) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID56507158
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(=O)OCc2ncc(-c3ccccc3)o2)C1
InChIInChI=1S/C23H21N3O5/c1-2-29-22(27)18-13-19(26(25-18)17-11-7-4-8-12-17)23(28)30-15-21-24-14-20(31-21)16-9-5-3-6-10-16/h3-12,14,19H,2,13,15H2,1H3
InChIKeyNCFSRGIHLPDFCT-UHFFFAOYSA-N
XLogP3.58
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (CID 56507158) is 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(=O)OCc2ncc(-c3ccccc3)o2)C1.
What is the InChIKey of 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is NCFSRGIHLPDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-29-22(27)18-13-19(26(25-18)17-11-7-4-8-12-17)23(28)30-15-21-24-14-20(31-21)16-9-5-3-6-10-16/h3-12,14,19H,2,13,15H2,1H3.
What are the key properties of 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-[(5-phenyl-1,3-oxazol-2-yl)methyl] 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 56507158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).