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

C16H12F3N5O — CID 5340099

IUPAC5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)13-4-2-1-3-10(13)7-11(8-20)14-12(9-21)15(22)24(23-14)5-6-25/h1-4,7,25H,5-6,22H2/b11-7+
InChIKeyLHUMRPOXBRDYGH-YRNVUSSQSA-N
MW347.30 g/mol
LogP2.41
Rot. Bonds4

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

5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5340099) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5340099
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccccc1C(F)(F)F)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)13-4-2-1-3-10(13)7-11(8-20)14-12(9-21)15(22)24(23-14)5-6-25/h1-4,7,25H,5-6,22H2/b11-7+
InChIKeyLHUMRPOXBRDYGH-YRNVUSSQSA-N
XLogP2.41
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
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-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5340099) is 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1ccccc1C(F)(F)F)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is LHUMRPOXBRDYGH-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H12F3N5O/c17-16(18,19)13-4-2-1-3-10(13)7-11(8-20)14-12(9-21)15(22)24(23-14)5-6-25/h1-4,7,25H,5-6,22H2/b11-7+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 347.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5340099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).