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

C23H23N3O4 — CID 42601288

IUPACethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C23H23N3O4/c1-3-29-23(27)22-14-20(16-7-5-4-6-8-16)24-26(22)15-19-13-21(25-30-19)17-9-11-18(28-2)12-10-17/h4-12,14,19H,3,13,15H2,1-2H3
InChIKeyXQOIOVDZKFLYBP-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.93
Rot. Bonds7

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

ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (PubChem CID 42601288) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
PubChem CID42601288
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Nameethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C23H23N3O4/c1-3-29-23(27)22-14-20(16-7-5-4-6-8-16)24-26(22)15-19-13-21(25-30-19)17-9-11-18(28-2)12-10-17/h4-12,14,19H,3,13,15H2,1-2H3
InChIKeyXQOIOVDZKFLYBP-UHFFFAOYSA-N
XLogP3.93
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate (CID 42601288) is ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccccc2)nn1CC1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
The InChIKey is XQOIOVDZKFLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-3-29-23(27)22-14-20(16-7-5-4-6-8-16)24-26(22)15-19-13-21(25-30-19)17-9-11-18(28-2)12-10-17/h4-12,14,19H,3,13,15H2,1-2H3.
What are the key properties of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate?
ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate is sourced from PubChem (CID 42601288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).