4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile

C21H15N3O — CID 145494085

IUPAC4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cccc(C#N)c3)c2)cc1C
InChIInChI=1S/C21H15N3O/c1-14-8-19(6-7-20(14)15(2)25)24-12-18(11-23)21(13-24)17-5-3-4-16(9-17)10-22/h3-9,12-13,25H,2H2,1H3
InChIKeyZYYOMUPZNMOVCJ-UHFFFAOYSA-N
MW325.37 g/mol
LogP4.72
Rot. Bonds3

About 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile

4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile (PubChem CID 145494085) has the molecular formula C21H15N3O and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
PubChem CID145494085
Molecular FormulaC21H15N3O
Molecular Weight325.37 g/mol
Exact Mass325.12
IUPAC Name4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile
SMILESC=C(O)c1ccc(-n2cc(C#N)c(-c3cccc(C#N)c3)c2)cc1C
InChIInChI=1S/C21H15N3O/c1-14-8-19(6-7-20(14)15(2)25)24-12-18(11-23)21(13-24)17-5-3-4-16(9-17)10-22/h3-9,12-13,25H,2H2,1H3
InChIKeyZYYOMUPZNMOVCJ-UHFFFAOYSA-N
XLogP4.72
TPSA72.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-4-phenylpyrrol-1-yl)-2-methylbenzoic acid
CID 118052357
1-[4-(1-hydroxyethenyl)-3-methylphenyl]-4-(1-phenylpyrrol-2-yl)pyrrole-3-carbonitrile
CID 145493969
4-(3,5-difluorophenyl)-1-[4-(1-hydroxyethenyl)phenyl]pyrrole-3-carbonitrile
CID 145494356
5-(3-cyano-4-phenylpyrrol-1-yl)pyridine-2-carboxylic acid
CID 59477683
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
ethyl 4-[3-[3-(2-acetyloxyethoxy)phenyl]-4-cyanopyrrol-1-yl]benzoate
CID 59477852
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218797
3-[4-(1,2,2-triphenylethenyl)phenyl]benzonitrile
CID 139203949
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
4-[3-(2-aminoethynyl)-4-(4-cyanophenyl)pyrrol-1-yl]benzoic acid
CID 145494243

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile (CID 145494085) is 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile is C=C(O)c1ccc(-n2cc(C#N)c(-c3cccc(C#N)c3)c2)cc1C.
What is the InChIKey of 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile?
The InChIKey is ZYYOMUPZNMOVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O/c1-14-8-19(6-7-20(14)15(2)25)24-12-18(11-23)21(13-24)17-5-3-4-16(9-17)10-22/h3-9,12-13,25H,2H2,1H3.
What are the key properties of 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile?
4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-1-[4-(1-hydroxyethenyl)-3-methylphenyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 145494085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).