5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

C20H14N6O3 — CID 5337241

IUPAC5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N6O3/c1-29-18-8-7-13(10-17(18)26(27)28)9-14(11-21)19-16(12-22)20(23)25(24-19)15-5-3-2-4-6-15/h2-10H,23H2,1H3/b14-9+
InChIKeyQPDQFWJYVDORSD-NTEUORMPSA-N
MW386.37 g/mol
LogP3.31
Rot. Bonds5

About 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5337241) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5337241
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESCOc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C20H14N6O3/c1-29-18-8-7-13(10-17(18)26(27)28)9-14(11-21)19-16(12-22)20(23)25(24-19)15-5-3-2-4-6-15/h2-10H,23H2,1H3/b14-9+
InChIKeyQPDQFWJYVDORSD-NTEUORMPSA-N
XLogP3.31
TPSA143.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

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5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
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5-amino-3-[1-cyano-2-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
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5-amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
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CID 92885741
5-amino-3-[(Z)-1-cyano-2-[4-nitro-2,3-di(piperidin-1-yl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 126339544
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5337241) is 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is COc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is QPDQFWJYVDORSD-NTEUORMPSA-N. The full InChI is InChI=1S/C20H14N6O3/c1-29-18-8-7-13(10-17(18)26(27)28)9-14(11-21)19-16(12-22)20(23)25(24-19)15-5-3-2-4-6-15/h2-10H,23H2,1H3/b14-9+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 386.37 g/mol, XLogP of 3.31, 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-(4-methoxy-3-nitrophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5337241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).