[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

C21H16FN3O4 — CID 45497894

IUPAC[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)no2)cc1
InChIInChI=1S/C21H16FN3O4/c1-27-17-8-4-14(5-9-17)20-10-16(25-29-20)12-28-21(26)19-11-18(23-24-19)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24)
InChIKeyXVMVZGLKPUBCHB-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.24
Rot. Bonds6

About [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate

[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 45497894) has the molecular formula C21H16FN3O4 and a molecular weight of 393.37 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
PubChem CID45497894
Molecular FormulaC21H16FN3O4
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1ccc(-c2cc(COC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)no2)cc1
InChIInChI=1S/C21H16FN3O4/c1-27-17-8-4-14(5-9-17)20-10-16(25-29-20)12-28-21(26)19-11-18(23-24-19)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24)
InChIKeyXVMVZGLKPUBCHB-UHFFFAOYSA-N
XLogP4.24
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate (CID 45497894) is [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is COc1ccc(-c2cc(COC(=O)c3cc(-c4ccc(F)cc4)n[nH]3)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is XVMVZGLKPUBCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4/c1-27-17-8-4-14(5-9-17)20-10-16(25-29-20)12-28-21(26)19-11-18(23-24-19)13-2-6-15(22)7-3-13/h2-11H,12H2,1H3,(H,23,24).
What are the key properties of [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate?
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 393.37 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 45497894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).