(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

C21H15N5O — CID 9335233

IUPAC(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cnn(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C21H15N5O/c1-15-7-9-17(10-8-15)20-24-21(27-25-20)18(12-22)11-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-11,13-14H,1H3/b18-11+
InChIKeyFCSGZSGVHHMEPH-WOJGMQOQSA-N
MW353.39 g/mol
LogP4.29
Rot. Bonds4

About (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 9335233) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID9335233
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESCc1ccc(-c2noc(/C(C#N)=C/c3cnn(-c4ccccc4)c3)n2)cc1
InChIInChI=1S/C21H15N5O/c1-15-7-9-17(10-8-15)20-24-21(27-25-20)18(12-22)11-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-11,13-14H,1H3/b18-11+
InChIKeyFCSGZSGVHHMEPH-WOJGMQOQSA-N
XLogP4.29
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(4-methylsulfanylphenyl)prop-2-enenitrile
CID 8831623
3-(4-chlorophenyl)-5-[(Z)-1-chloro-2-(1-phenylpyrazol-4-yl)ethenyl]-1,2,4-oxadiazole
CID 9039368
(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9027761
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 27394978
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 9341526
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 17403320
(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-[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
(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
N-[(E)-(1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1,2,4-oxadiazol-5-amine
CID 166179320
(Z)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]prop-2-enenitrile
CID 50898016
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9030674

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 9335233) is (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is Cc1ccc(-c2noc(/C(C#N)=C/c3cnn(-c4ccccc4)c3)n2)cc1.
What is the InChIKey of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is FCSGZSGVHHMEPH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H15N5O/c1-15-7-9-17(10-8-15)20-24-21(27-25-20)18(12-22)11-16-13-23-26(14-16)19-5-3-2-4-6-19/h2-11,13-14H,1H3/b18-11+.
What are the key properties of (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 353.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 9335233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).