1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone

C19H20FN5O — CID 123807018

IUPAC1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone
SMILESCC(=O)c1nn(C/C(C)=N/CC(C)F)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C19H20FN5O/c1-12(20)9-21-13(2)11-25-18-5-4-15(16-6-7-22-23-10-16)8-17(18)19(24-25)14(3)26/h4-8,10,12H,9,11H2,1-3H3/b21-13+
InChIKeyJPPALZQWXKWUTR-FYJGNVAPSA-N
MW353.40 g/mol
LogP3.51
Rot. Bonds6

About 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone

1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone (PubChem CID 123807018) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone
PubChem CID123807018
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone
SMILESCC(=O)c1nn(C/C(C)=N/CC(C)F)c2ccc(-c3ccnnc3)cc12
InChIInChI=1S/C19H20FN5O/c1-12(20)9-21-13(2)11-25-18-5-4-15(16-6-7-22-23-10-16)8-17(18)19(24-25)14(3)26/h4-8,10,12H,9,11H2,1-3H3/b21-13+
InChIKeyJPPALZQWXKWUTR-FYJGNVAPSA-N
XLogP3.51
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone?
The IUPAC name of 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone (CID 123807018) is 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone?
The canonical SMILES for 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone is CC(=O)c1nn(C/C(C)=N/CC(C)F)c2ccc(-c3ccnnc3)cc12.
What is the InChIKey of 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone?
The InChIKey is JPPALZQWXKWUTR-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-12(20)9-21-13(2)11-25-18-5-4-15(16-6-7-22-23-10-16)8-17(18)19(24-25)14(3)26/h4-8,10,12H,9,11H2,1-3H3/b21-13+.
What are the key properties of 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone?
1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-fluoropropylimino)propyl]-5-pyridazin-4-ylindazol-3-yl]ethanone is sourced from PubChem (CID 123807018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).