(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

C22H19N5O2 — CID 39773222

IUPAC(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cc(C)n(-c4cc(C)on4)c3C)n2)cc1
InChIInChI=1S/C22H19N5O2/c1-13-5-7-17(8-6-13)21-24-22(29-26-21)19(12-23)11-18-9-14(2)27(16(18)4)20-10-15(3)28-25-20/h5-11H,1-4H3/b19-11+
InChIKeyJPPGLXOXPPBEHD-YBFXNURJSA-N
MW385.43 g/mol
LogP4.81
Rot. Bonds4

About (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile

(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (PubChem CID 39773222) has the molecular formula C22H19N5O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
PubChem CID39773222
Molecular FormulaC22H19N5O2
Molecular Weight385.43 g/mol
Exact Mass385.15
IUPAC Name(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cc(C)n(-c4cc(C)on4)c3C)n2)cc1
InChIInChI=1S/C22H19N5O2/c1-13-5-7-17(8-6-13)21-24-22(29-26-21)19(12-23)11-18-9-14(2)27(16(18)4)20-10-15(3)28-25-20/h5-11H,1-4H3/b19-11+
InChIKeyJPPGLXOXPPBEHD-YBFXNURJSA-N
XLogP4.81
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile with MolForge

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Related Compounds

(E)-3-[2,5-dimethyl-1-(2-propan-2-ylpyrazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341531
2-amino-4-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 71902492
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 8831623
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9335233
(E)-2-(2,5-dichlorophenyl)sulfonyl-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 39773143
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341526
(Z)-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374727
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 135828364
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4666470
(E)-2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonyl)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]prop-2-enenitrile
CID 9334852

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile (CID 39773222) is (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is Cc1ccc(-c2noc(/C(C#N)=C/c3cc(C)n(-c4cc(C)on4)c3C)n2)cc1.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
The InChIKey is JPPGLXOXPPBEHD-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19N5O2/c1-13-5-7-17(8-6-13)21-24-22(29-26-21)19(12-23)11-18-9-14(2)27(16(18)4)20-10-15(3)28-25-20/h5-11H,1-4H3/b19-11+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile?
(E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile has a molecular weight of 385.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile is sourced from PubChem (CID 39773222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).