3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile

C21H17FN2 — CID 3115768

IUPAC3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2/c1-15-12-18(13-19(14-23)17-6-4-3-5-7-17)16(2)24(15)21-10-8-20(22)9-11-21/h3-13H,1-2H3
InChIKeyJLIYQSRBMSULKM-UHFFFAOYSA-N
MW316.38 g/mol
LogP5.30
Rot. Bonds3

About 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile

3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile (PubChem CID 3115768) has the molecular formula C21H17FN2 and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
PubChem CID3115768
Molecular FormulaC21H17FN2
Molecular Weight316.38 g/mol
Exact Mass316.14
IUPAC Name3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN2/c1-15-12-18(13-19(14-23)17-6-4-3-5-7-17)16(2)24(15)21-10-8-20(22)9-11-21/h3-13H,1-2H3
InChIKeyJLIYQSRBMSULKM-UHFFFAOYSA-N
XLogP5.30
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.38
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126393904
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782
4-[3-(2-cyano-2-phenylethenyl)-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 25040517
(E)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 921356
3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 23939266
N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3780090
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-2-(4-chlorophenyl)-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 2202974
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
(Z)-2-(2-fluorophenyl)-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6051417

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile (CID 3115768) is 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile is Cc1cc(C=C(C#N)c2ccccc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile?
The InChIKey is JLIYQSRBMSULKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2/c1-15-12-18(13-19(14-23)17-6-4-3-5-7-17)16(2)24(15)21-10-8-20(22)9-11-21/h3-13H,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile?
3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile has a molecular weight of 316.38 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 3115768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).