3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C20H17F3N4O — CID 89044862

IUPAC3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C/CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C20H17F3N4O/c21-20(22,23)14-5-4-8-16(13-14)27-12-10-18(28)19(26-27)17(9-11-24)25-15-6-2-1-3-7-15/h1-8,10-13,17,24-25H,9H2/b24-11+
InChIKeyJNDRFVFOZLBOMJ-BHGWPJFGSA-N
MW386.38 g/mol
LogP4.44
Rot. Bonds6

About 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 89044862) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID89044862
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C/CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C20H17F3N4O/c21-20(22,23)14-5-4-8-16(13-14)27-12-10-18(28)19(26-27)17(9-11-24)25-15-6-2-1-3-7-15/h1-8,10-13,17,24-25H,9H2/b24-11+
InChIKeyJNDRFVFOZLBOMJ-BHGWPJFGSA-N
XLogP4.44
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 89044862) is 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is [H]/N=C/CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is JNDRFVFOZLBOMJ-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H17F3N4O/c21-20(22,23)14-5-4-8-16(13-14)27-12-10-18(28)19(26-27)17(9-11-24)25-15-6-2-1-3-7-15/h1-8,10-13,17,24-25H,9H2/b24-11+.
What are the key properties of 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 386.38 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 89044862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).