5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C23H14BrN5O — CID 3100079

IUPAC5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14BrN5O/c24-17-8-6-15(7-9-17)21-11-10-19(30-21)12-16(13-25)22-20(14-26)23(27)29(28-22)18-4-2-1-3-5-18/h1-12H,27H2
InChIKeyOYYWPZPMYMUJPU-UHFFFAOYSA-N
MW456.30 g/mol
LogP5.41
Rot. Bonds4

About 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 3100079) has the molecular formula C23H14BrN5O and a molecular weight of 456.30 g/mol. Its IUPAC name is 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID3100079
Molecular FormulaC23H14BrN5O
Molecular Weight456.30 g/mol
Exact Mass455.04
IUPAC Name5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C23H14BrN5O/c24-17-8-6-15(7-9-17)21-11-10-19(30-21)12-16(13-25)22-20(14-26)23(27)29(28-22)18-4-2-1-3-5-18/h1-12H,27H2
InChIKeyOYYWPZPMYMUJPU-UHFFFAOYSA-N
XLogP5.41
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.30
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287370
4-[5-[(Z)-2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196568
5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92911871
5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3444686
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3904542
5-amino-3-[2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3653005
5-amino-3-[2-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3122070
5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4704577
5-amino-3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287070
5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5334314
5-amino-3-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92885741

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 3100079) is 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2ccc(Br)cc2)o1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is OYYWPZPMYMUJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN5O/c24-17-8-6-15(7-9-17)21-11-10-19(30-21)12-16(13-25)22-20(14-26)23(27)29(28-22)18-4-2-1-3-5-18/h1-12H,27H2.
What are the key properties of 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 456.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3100079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).