2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole

C27H22N4O3 — CID 155816653

IUPAC2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1OC
InChIInChI=1S/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3/b16-14+
InChIKeyOWPTYBRYVZNLKX-JQIJEIRASA-N
MW450.50 g/mol
LogP5.78
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole (PubChem CID 155816653) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole
PubChem CID155816653
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1OC
InChIInChI=1S/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3/b16-14+
InChIKeyOWPTYBRYVZNLKX-JQIJEIRASA-N
XLogP5.78
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[2-[4-(5,6-dimethoxybenzotriazol-2-yl)phenyl]ethenyl]-5-phenyl-1,3,4-oxadiazole
CID 170847921
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
4-[(E)-2-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethenyl]-1-phenylpyrazole-3-carboxylic acid
CID 75465199
2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 4990557
(E)-N-(cyclopropylmethyl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 46543381
(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2175791
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389944
(2Z)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823864
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 883556
(2-oxooxolan-3-yl) 3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4826306
[(3S)-2-oxooxolan-3-yl] (Z)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92933856

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole (CID 155816653) is 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(/C=C/c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole?
The InChIKey is OWPTYBRYVZNLKX-JQIJEIRASA-N. The full InChI is InChI=1S/C27H22N4O3/c1-32-23-15-13-20(17-24(23)33-2)27-29-28-25(34-27)16-14-21-18-31(22-11-7-4-8-12-22)30-26(21)19-9-5-3-6-10-19/h3-18H,1-2H3/b16-14+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole has a molecular weight of 450.50 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(E)-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 155816653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).