5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole

C22H20N8O3 — CID 71666342

IUPAC5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2c(-c3nc(-c4cccc(Cn5ncnn5)c4)no3)cnn2C)c1
InChIInChI=1S/C22H20N8O3/c1-29-20(13-32-18-8-4-7-17(10-18)31-2)19(11-24-29)22-26-21(27-33-22)16-6-3-5-15(9-16)12-30-25-14-23-28-30/h3-11,14H,12-13H2,1-2H3
InChIKeyWHMLYLZOFOLXBE-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.76
Rot. Bonds8

About 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole

5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 71666342) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole
PubChem CID71666342
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1cccc(OCc2c(-c3nc(-c4cccc(Cn5ncnn5)c4)no3)cnn2C)c1
InChIInChI=1S/C22H20N8O3/c1-29-20(13-32-18-8-4-7-17(10-18)31-2)19(11-24-29)22-26-21(27-33-22)16-6-3-5-15(9-16)12-30-25-14-23-28-30/h3-11,14H,12-13H2,1-2H3
InChIKeyWHMLYLZOFOLXBE-UHFFFAOYSA-N
XLogP2.76
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]-1,2,4-oxadiazole
CID 71666039
2-[3-[5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propan-2-ol
CID 59054227
5-(1-methylindazol-7-yl)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-oxadiazole
CID 171679738
5-(2,4-dimethylpyrimidin-5-yl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 99821058
5-(5-chloro-2-phenylmethoxyphenyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 8813218
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,4-diol
CID 136904028
2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 43519239
5-[1-methyl-5-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]pyrazol-4-yl]-3-[3-[1-(2,2,2-triphenylethyl)-1,2,4-triazol-3-yl]phenyl]-1,2,4-oxadiazole
CID 151028769
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
5-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706529
5-[(3-methoxyphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 3159105
3-(3-methoxyphenyl)-5-(1,3-oxazol-5-yl)-1,2,4-oxadiazole
CID 99963028

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole (CID 71666342) is 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole is COc1cccc(OCc2c(-c3nc(-c4cccc(Cn5ncnn5)c4)no3)cnn2C)c1.
What is the InChIKey of 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is WHMLYLZOFOLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-29-20(13-32-18-8-4-7-17(10-18)31-2)19(11-24-29)22-26-21(27-33-22)16-6-3-5-15(9-16)12-30-25-14-23-28-30/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole?
5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 444.46 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3-methoxyphenoxy)methyl]-1-methylpyrazol-4-yl]-3-[3-(tetrazol-2-ylmethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71666342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).