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

C24H14F3N5O — CID 3122082

IUPAC5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H14F3N5O/c25-24(26,27)17-6-4-5-15(11-17)21-10-9-19(33-21)12-16(13-28)22-20(14-29)23(30)32(31-22)18-7-2-1-3-8-18/h1-12H,30H2
InChIKeyLMCQPYUDYYMFFQ-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.67
Rot. Bonds4

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

5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 3122082) has the molecular formula C24H14F3N5O and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID3122082
Molecular FormulaC24H14F3N5O
Molecular Weight445.40 g/mol
Exact Mass445.12
IUPAC Name5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H14F3N5O/c25-24(26,27)17-6-4-5-15(11-17)21-10-9-19(33-21)12-16(13-28)22-20(14-29)23(30)32(31-22)18-7-2-1-3-8-18/h1-12H,30H2
InChIKeyLMCQPYUDYYMFFQ-UHFFFAOYSA-N
XLogP5.67
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 3122082) is 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is LMCQPYUDYYMFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N5O/c25-24(26,27)17-6-4-5-15(11-17)21-10-9-19(33-21)12-16(13-28)22-20(14-29)23(30)32(31-22)18-7-2-1-3-8-18/h1-12H,30H2.
What are the key properties of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 445.40 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 3122082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).