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

C22H20ClN3O3 — CID 101494897

IUPACethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(Cl)cc3)=NO2)n1
InChIInChI=1S/C22H20ClN3O3/c1-2-28-22(27)20-13-21(16-6-4-3-5-7-16)26(24-20)14-18-12-19(25-29-18)15-8-10-17(23)11-9-15/h3-11,13,18H,2,12,14H2,1H3
InChIKeyMPCDCVJRDRLESL-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]-5-phenylpyrazole-3-carboxylate

ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate (PubChem CID 101494897) 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]-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
PubChem CID101494897
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]-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(Cl)cc3)=NO2)n1
InChIInChI=1S/C22H20ClN3O3/c1-2-28-22(27)20-13-21(16-6-4-3-5-7-16)26(24-20)14-18-12-19(25-29-18)15-8-10-17(23)11-9-15/h3-11,13,18H,2,12,14H2,1H3
InChIKeyMPCDCVJRDRLESL-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]-5-phenylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2,4-dichlorophenyl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate;ethyl 1-(2,4-dichlorophenyl)-5-phenylpyrazole-3-carboxylate
CID 68929508
ethyl 1-[(4-fluorophenyl)methyl]-5-phenylpyrazole-3-carboxylate
CID 91872759
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyrazole-3-carboxylic acid
CID 25102773
ethyl 1-[(2,4-dichlorophenyl)methyl]-5-(4-methylphenyl)pyrazole-3-carboxylate
CID 91872726
ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 50905377
ethyl 7-(4-chlorophenyl)-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 42877153
bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
CID 2815796
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
CID 4892149
methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate (CID 101494897) is ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CC2CC(c3ccc(Cl)cc3)=NO2)n1.
What is the InChIKey of ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate?
The InChIKey is MPCDCVJRDRLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-2-28-22(27)20-13-21(16-6-4-3-5-7-16)26(24-20)14-18-12-19(25-29-18)15-8-10-17(23)11-9-15/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]-5-phenylpyrazole-3-carboxylate?
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-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]-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 101494897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).