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

C20H12F3N5 — CID 5334314

IUPAC5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H12F3N5/c21-20(22,23)17-9-5-4-6-13(17)10-14(11-24)18-16(12-25)19(26)28(27-18)15-7-2-1-3-8-15/h1-10H,26H2/b14-10+
InChIKeyQNJCQNJXGICOQE-GXDHUFHOSA-N
MW379.35 g/mol
LogP4.41
Rot. Bonds3

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

5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5334314) has the molecular formula C20H12F3N5 and a molecular weight of 379.35 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5334314
Molecular FormulaC20H12F3N5
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H12F3N5/c21-20(22,23)17-9-5-4-6-13(17)10-14(11-24)18-16(12-25)19(26)28(27-18)15-7-2-1-3-8-15/h1-10H,26H2/b14-10+
InChIKeyQNJCQNJXGICOQE-GXDHUFHOSA-N
XLogP4.41
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrazole, 5-amino-3-(p-aminophenyl)-1-phenyl-
CID 202779
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1,3-Diphenyl-1H-pyrazol-5-amine
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1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
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3-(4-Methylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 854142
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5-amino-3-methyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 219858
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CID 3550085

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5334314) is 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccccc1C(F)(F)F)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is QNJCQNJXGICOQE-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H12F3N5/c21-20(22,23)17-9-5-4-6-13(17)10-14(11-24)18-16(12-25)19(26)28(27-18)15-7-2-1-3-8-15/h1-10H,26H2/b14-10+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 379.35 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5334314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).