3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine

C14H18FN3 — CID 89449483

IUPAC3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine
SMILESC#Cc1ccc(N2CCC(C(C)C)C(F)C2)nn1
InChIInChI=1S/C14H18FN3/c1-4-11-5-6-14(17-16-11)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9H2,2-3H3
InChIKeyKIHUXYWWICGILY-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.28
Rot. Bonds2

About 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine

3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine (PubChem CID 89449483) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine.

Molecular Properties

Compound Name3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine
PubChem CID89449483
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine
SMILESC#Cc1ccc(N2CCC(C(C)C)C(F)C2)nn1
InChIInChI=1S/C14H18FN3/c1-4-11-5-6-14(17-16-11)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9H2,2-3H3
InChIKeyKIHUXYWWICGILY-UHFFFAOYSA-N
XLogP2.28
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine?
The IUPAC name of 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine (CID 89449483) is 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine.
What is the SMILES notation for 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine?
The canonical SMILES for 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine is C#Cc1ccc(N2CCC(C(C)C)C(F)C2)nn1.
What is the InChIKey of 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine?
The InChIKey is KIHUXYWWICGILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-4-11-5-6-14(17-16-11)18-8-7-12(10(2)3)13(15)9-18/h1,5-6,10,12-13H,7-9H2,2-3H3.
What are the key properties of 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine?
3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine has a molecular weight of 247.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-6-(3-fluoro-4-propan-2-ylpiperidin-1-yl)pyridazine is sourced from PubChem (CID 89449483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).