[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

C22H20N4O4 — CID 9455836

IUPAC[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1
InChIInChI=1S/C22H20N4O4/c1-14-20(15(2)26(24-14)17-7-5-4-6-8-17)22(27)29-13-19-23-21(25-30-19)16-9-11-18(28-3)12-10-16/h4-12H,13H2,1-3H3
InChIKeyHVBUSBKOMQFNAI-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.90
Rot. Bonds6

About [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (PubChem CID 9455836) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
PubChem CID9455836
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1
InChIInChI=1S/C22H20N4O4/c1-14-20(15(2)26(24-14)17-7-5-4-6-8-17)22(27)29-13-19-23-21(25-30-19)16-9-11-18(28-3)12-10-16/h4-12H,13H2,1-3H3
InChIKeyHVBUSBKOMQFNAI-UHFFFAOYSA-N
XLogP3.90
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402901
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylbenzoate
CID 40745448
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4,5-trimethylfuran-3-carboxylate
CID 34793994
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536657
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-dimethylbenzoate
CID 29350373
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-1-phenylpyrazole-4-carboxylate
CID 34278244
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 55425603
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 55512008

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate (CID 9455836) is [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is COc1ccc(-c2noc(COC(=O)c3c(C)nn(-c4ccccc4)c3C)n2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is HVBUSBKOMQFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14-20(15(2)26(24-14)17-7-5-4-6-8-17)22(27)29-13-19-23-21(25-30-19)16-9-11-18(28-3)12-10-16/h4-12H,13H2,1-3H3.
What are the key properties of [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate?
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 9455836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).