5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile

C28H19N7 — CID 4704577

IUPAC5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H19N7/c29-17-21(27-25(18-30)28(31)35(33-27)24-14-8-3-9-15-24)16-22-19-34(23-12-6-2-7-13-23)32-26(22)20-10-4-1-5-11-20/h1-16,19H,31H2
InChIKeyVFXRJNBQGQUKCM-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.24
Rot. Bonds5

About 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 4704577) has the molecular formula C28H19N7 and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID4704577
Molecular FormulaC28H19N7
Molecular Weight453.51 g/mol
Exact Mass453.17
IUPAC Name5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C28H19N7/c29-17-21(27-25(18-30)28(31)35(33-27)24-14-8-3-9-15-24)16-22-19-34(23-12-6-2-7-13-23)32-26(22)20-10-4-1-5-11-20/h1-16,19H,31H2
InChIKeyVFXRJNBQGQUKCM-UHFFFAOYSA-N
XLogP5.24
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92858123
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-[(Z)-2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286804
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
5-amino-3-[1-cyano-2-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2869571
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
5-amino-3-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92885741
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3100079

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 4704577) is 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1ccccc1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is VFXRJNBQGQUKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N7/c29-17-21(27-25(18-30)28(31)35(33-27)24-14-8-3-9-15-24)16-22-19-34(23-12-6-2-7-13-23)32-26(22)20-10-4-1-5-11-20/h1-16,19H,31H2.
What are the key properties of 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 453.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 4704577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).