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

C20H15BrN4O4 — CID 55563013

IUPAC[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)n2)c1
InChIInChI=1S/C20H15BrN4O4/c1-27-15-4-2-3-13(9-15)19-22-18(29-25-19)11-28-20(26)17-10-16(23-24-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,23,24)
InChIKeyOBXQWNGFPXUYLK-UHFFFAOYSA-N
MW455.27 g/mol
LogP4.25
Rot. Bonds6

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

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 55563013) has the molecular formula C20H15BrN4O4 and a molecular weight of 455.27 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
PubChem CID55563013
Molecular FormulaC20H15BrN4O4
Molecular Weight455.27 g/mol
Exact Mass454.03
IUPAC Name[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
SMILESCOc1cccc(-c2noc(COC(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)n2)c1
InChIInChI=1S/C20H15BrN4O4/c1-27-15-4-2-3-13(9-15)19-22-18(29-25-19)11-28-20(26)17-10-16(23-24-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,23,24)
InChIKeyOBXQWNGFPXUYLK-UHFFFAOYSA-N
XLogP4.25
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71898209
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824573
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-chloropyridine-3-carboxylate
CID 8017406
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 8860099
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxy-2-methylbenzoate
CID 51047397
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-cyanobenzoate
CID 8018261
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8633440
2-O-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17479278
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-nitrobenzoate
CID 9454687
(4-bromophenyl)methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 155931741

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate (CID 55563013) is [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is COc1cccc(-c2noc(COC(=O)c3cc(-c4ccc(Br)cc4)n[nH]3)n2)c1.
What is the InChIKey of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is OBXQWNGFPXUYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O4/c1-27-15-4-2-3-13(9-15)19-22-18(29-25-19)11-28-20(26)17-10-16(23-24-17)12-5-7-14(21)8-6-12/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate?
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 455.27 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 55563013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).