5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

C24H21N7O2 — CID 5286607

IUPAC5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H21N7O2/c25-15-18(23-20(16-26)24(27)30(28-23)19-7-3-1-4-8-19)13-17-9-10-21(22(14-17)31(32)33)29-11-5-2-6-12-29/h1,3-4,7-10,13-14H,2,5-6,11-12,27H2/b18-13+
InChIKeyINBVYGLWFSISQA-QGOAFFKASA-N
MW439.48 g/mol
LogP4.29
Rot. Bonds5

About 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5286607) has the molecular formula C24H21N7O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5286607
Molecular FormulaC24H21N7O2
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H21N7O2/c25-15-18(23-20(16-26)24(27)30(28-23)19-7-3-1-4-8-19)13-17-9-10-21(22(14-17)31(32)33)29-11-5-2-6-12-29/h1,3-4,7-10,13-14H,2,5-6,11-12,27H2/b18-13+
InChIKeyINBVYGLWFSISQA-QGOAFFKASA-N
XLogP4.29
TPSA137.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 126339544
5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5337241
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
5-amino-3-[(E)-1-cyano-2-[4-(diethylamino)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92885741
5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286780
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
2-cyano-3-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-pyridin-2-ylprop-2-enamide
CID 3552643
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833
2-amino-4-[(Z)-1-cyano-2-(3-nitrophenyl)ethenyl]-6-piperidin-1-ylpyridine-3,5-dicarbonitrile
CID 6217479

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5286607) is 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is INBVYGLWFSISQA-QGOAFFKASA-N. The full InChI is InChI=1S/C24H21N7O2/c25-15-18(23-20(16-26)24(27)30(28-23)19-7-3-1-4-8-19)13-17-9-10-21(22(14-17)31(32)33)29-11-5-2-6-12-29/h1,3-4,7-10,13-14H,2,5-6,11-12,27H2/b18-13+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 439.48 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5286607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).