2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile

C13H7FN4 — CID 17373237

IUPAC2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C13H7FN4/c14-12-3-1-10(2-4-12)13-11(8-17-18-13)5-9(6-15)7-16/h1-5,8H,(H,17,18)
InChIKeyGVFDZUADAOXWIM-UHFFFAOYSA-N
MW238.22 g/mol
LogP2.65
Rot. Bonds2

About 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile

2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 17373237) has the molecular formula C13H7FN4 and a molecular weight of 238.22 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID17373237
Molecular FormulaC13H7FN4
Molecular Weight238.22 g/mol
Exact Mass238.07
IUPAC Name2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C13H7FN4/c14-12-3-1-10(2-4-12)13-11(8-17-18-13)5-9(6-15)7-16/h1-5,8H,(H,17,18)
InChIKeyGVFDZUADAOXWIM-UHFFFAOYSA-N
XLogP2.65
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile (CID 17373237) is 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is GVFDZUADAOXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4/c14-12-3-1-10(2-4-12)13-11(8-17-18-13)5-9(6-15)7-16/h1-5,8H,(H,17,18).
What are the key properties of 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile?
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 238.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 17373237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).