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

C24H25N3O4 — CID 42601295

IUPACethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3ccc(OC)cc3)=NO2)n1
InChIInChI=1S/C24H25N3O4/c1-4-30-24(28)22-14-23(20-8-6-5-7-16(20)2)27(25-22)15-19-13-21(26-31-19)17-9-11-18(29-3)12-10-17/h5-12,14,19H,4,13,15H2,1-3H3
InChIKeyUOJUSKOHMKQQRU-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.24
Rot. Bonds7

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

ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (PubChem CID 42601295) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
PubChem CID42601295
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Nameethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3ccc(OC)cc3)=NO2)n1
InChIInChI=1S/C24H25N3O4/c1-4-30-24(28)22-14-23(20-8-6-5-7-16(20)2)27(25-22)15-19-13-21(26-31-19)17-9-11-18(29-3)12-10-17/h5-12,14,19H,4,13,15H2,1-3H3
InChIKeyUOJUSKOHMKQQRU-UHFFFAOYSA-N
XLogP4.24
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.24
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]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate (CID 42601295) is ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2C)n(CC2CC(c3ccc(OC)cc3)=NO2)n1.
What is the InChIKey of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is UOJUSKOHMKQQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-4-30-24(28)22-14-23(20-8-6-5-7-16(20)2)27(25-22)15-19-13-21(26-31-19)17-9-11-18(29-3)12-10-17/h5-12,14,19H,4,13,15H2,1-3H3.
What are the key properties of ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate?
ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(2-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.24, 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]-5-(2-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 42601295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).