ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate

C22H20ClN3O3 — CID 24747904

IUPACethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H20ClN3O3/c1-2-28-22(27)21-13-19(15-6-4-3-5-7-15)24-26(21)14-18-12-20(25-29-18)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3
InChIKeyLGKANMWQYVKJNT-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.57
Rot. Bonds6

About ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate

ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 24747904) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
PubChem CID24747904
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Nameethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C22H20ClN3O3/c1-2-28-22(27)21-13-19(15-6-4-3-5-7-15)24-26(21)14-18-12-20(25-29-18)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3
InChIKeyLGKANMWQYVKJNT-UHFFFAOYSA-N
XLogP4.57
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (CID 24747904) is ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is LGKANMWQYVKJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-2-28-22(27)21-13-19(15-6-4-3-5-7-15)24-26(21)14-18-12-20(25-29-18)16-8-10-17(23)11-9-16/h3-11,13,18H,2,12,14H2,1H3.
What are the key properties of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 24747904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).