2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile

C13H7F3N6 — CID 2809268

IUPAC2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H7F3N6/c14-13(15,16)12-5-6-22(21-12)11-3-1-9(2-4-11)19-20-10(7-17)8-18/h1-6,19H
InChIKeyIXSWFOKLLLVEJO-UHFFFAOYSA-N
MW304.24 g/mol
LogP2.71
Rot. Bonds3

About 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile

2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 2809268) has the molecular formula C13H7F3N6 and a molecular weight of 304.24 g/mol. Its IUPAC name is 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID2809268
Molecular FormulaC13H7F3N6
Molecular Weight304.24 g/mol
Exact Mass304.07
IUPAC Name2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H7F3N6/c14-13(15,16)12-5-6-22(21-12)11-3-1-9(2-4-11)19-20-10(7-17)8-18/h1-6,19H
InChIKeyIXSWFOKLLLVEJO-UHFFFAOYSA-N
XLogP2.71
TPSA89.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile (CID 2809268) is 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is IXSWFOKLLLVEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N6/c14-13(15,16)12-5-6-22(21-12)11-3-1-9(2-4-11)19-20-10(7-17)8-18/h1-6,19H.
What are the key properties of 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile?
2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 304.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 2809268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).