3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile

C13H11FN4 — CID 116971920

IUPAC3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile
SMILESN#CCCNc1ccc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C13H11FN4/c14-11-4-2-10(3-5-11)12-6-7-13(18-17-12)16-9-1-8-15/h2-7H,1,9H2,(H,16,18)
InChIKeyNAPGTCJVZNIRRY-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.61
Rot. Bonds4

About 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile

3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile (PubChem CID 116971920) has the molecular formula C13H11FN4 and a molecular weight of 242.26 g/mol. Its IUPAC name is 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile
PubChem CID116971920
Molecular FormulaC13H11FN4
Molecular Weight242.26 g/mol
Exact Mass242.10
IUPAC Name3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile
SMILESN#CCCNc1ccc(-c2ccc(F)cc2)nn1
InChIInChI=1S/C13H11FN4/c14-11-4-2-10(3-5-11)12-6-7-13(18-17-12)16-9-1-8-15/h2-7H,1,9H2,(H,16,18)
InChIKeyNAPGTCJVZNIRRY-UHFFFAOYSA-N
XLogP2.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile (CID 116971920) is 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile is N#CCCNc1ccc(-c2ccc(F)cc2)nn1.
What is the InChIKey of 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile?
The InChIKey is NAPGTCJVZNIRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4/c14-11-4-2-10(3-5-11)12-6-7-13(18-17-12)16-9-1-8-15/h2-7H,1,9H2,(H,16,18).
What are the key properties of 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile?
3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile has a molecular weight of 242.26 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanenitrile is sourced from PubChem (CID 116971920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).