3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

C22H22N4O3 — CID 53022147

IUPAC3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3cc(-c4ccc(C(C)C)cc4)n[nH]3)n2)c1OC
InChIInChI=1S/C22H22N4O3/c1-13(2)14-8-10-15(11-9-14)17-12-18(25-24-17)22-23-21(26-29-22)16-6-5-7-19(27-3)20(16)28-4/h5-13H,1-4H3,(H,24,25)
InChIKeyGMWFWWQTMPOBFA-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.93
Rot. Bonds6

About 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole

3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (PubChem CID 53022147) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
PubChem CID53022147
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
SMILESCOc1cccc(-c2noc(-c3cc(-c4ccc(C(C)C)cc4)n[nH]3)n2)c1OC
InChIInChI=1S/C22H22N4O3/c1-13(2)14-8-10-15(11-9-14)17-12-18(25-24-17)22-23-21(26-29-22)16-6-5-7-19(27-3)20(16)28-4/h5-13H,1-4H3,(H,24,25)
InChIKeyGMWFWWQTMPOBFA-UHFFFAOYSA-N
XLogP4.93
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,3-dimethoxyphenyl)-5-(5-propan-2-yl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 8520617
3-(4-methoxyphenyl)-5-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 20941123
3-(3,4-dimethoxyphenyl)-5-(3-naphthalen-2-yl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 16956456
5-(4-chloro-3-nitrophenyl)-3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazole
CID 23008260
3-(2-methyl-1H-benzimidazol-4-yl)-5-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 154834412
3-(2,4-dichlorophenyl)-5-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 19330341
7-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065487
5-(2-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
CID 155516004
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
5-[5-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1-methylpyridin-2-one
CID 83274624
(2R)-2-[[5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 51909704
3-(3-chlorophenyl)-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 42585238

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole (CID 53022147) is 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is COc1cccc(-c2noc(-c3cc(-c4ccc(C(C)C)cc4)n[nH]3)n2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
The InChIKey is GMWFWWQTMPOBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)14-8-10-15(11-9-14)17-12-18(25-24-17)22-23-21(26-29-22)16-6-5-7-19(27-3)20(16)28-4/h5-13H,1-4H3,(H,24,25).
What are the key properties of 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole?
3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole has a molecular weight of 390.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-5-[3-(4-propan-2-ylphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 53022147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).