5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C28H20N6 — CID 92858123

IUPAC5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C/c1cn(Cc2ccccc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H20N6/c29-16-21(27-25(17-30)28(31)34(32-27)23-11-5-2-6-12-23)15-22-19-33(18-20-9-3-1-4-10-20)26-14-8-7-13-24(22)26/h1-15,19H,18,31H2/b21-15-
InChIKeyLRZKIEKWDAVUJQ-QNGOZBTKSA-N
MW440.51 g/mol
LogP5.39
Rot. Bonds5

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

5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 92858123) has the molecular formula C28H20N6 and a molecular weight of 440.51 g/mol. Its IUPAC name is 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID92858123
Molecular FormulaC28H20N6
Molecular Weight440.51 g/mol
Exact Mass440.17
IUPAC Name5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C/c1cn(Cc2ccccc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H20N6/c29-16-21(27-25(17-30)28(31)34(32-27)23-11-5-2-6-12-23)15-22-19-33(18-20-9-3-1-4-10-20)26-14-8-7-13-24(22)26/h1-15,19H,18,31H2/b21-15-
InChIKeyLRZKIEKWDAVUJQ-QNGOZBTKSA-N
XLogP5.39
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.39
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-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286804
5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2869571
5-amino-3-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2855889
5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4704577
5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
5-amino-3-[1-cyano-2-[1-[(2-fluorophenyl)methyl]indol-3-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2898015
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
5-amino-3-[(E)-1-cyano-2-[3-[(2,4-dichlorophenyl)methyl]indol-1-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92908200
(E)-2-(1H-benzimidazol-2-yl)-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 5286819
5-amino-3-[1-cyano-2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3444686

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 92858123) is 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C/c1cn(Cc2ccccc2)c2ccccc12)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is LRZKIEKWDAVUJQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C28H20N6/c29-16-21(27-25(17-30)28(31)34(32-27)23-11-5-2-6-12-23)15-22-19-33(18-20-9-3-1-4-10-20)26-14-8-7-13-24(22)26/h1-15,19H,18,31H2/b21-15-.
What are the key properties of 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 440.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 92858123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).