3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

C21H19F3N4O — CID 89044739

IUPAC3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C/CC(Nc1cccc(C)c1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C21H19F3N4O/c1-14-4-2-6-16(12-14)26-18(8-10-25)20-19(29)9-11-28(27-20)17-7-3-5-15(13-17)21(22,23)24/h2-7,9-13,18,25-26H,8H2,1H3/b25-10+
InChIKeyKODKHILPRMLOTL-KIBLKLHPSA-N
MW400.40 g/mol
LogP4.75
Rot. Bonds6

About 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one

3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 89044739) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID89044739
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C/CC(Nc1cccc(C)c1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C21H19F3N4O/c1-14-4-2-6-16(12-14)26-18(8-10-25)20-19(29)9-11-28(27-20)17-7-3-5-15(13-17)21(22,23)24/h2-7,9-13,18,25-26H,8H2,1H3/b25-10+
InChIKeyKODKHILPRMLOTL-KIBLKLHPSA-N
XLogP4.75
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.75
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-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 89044739) is 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is [H]/N=C/CC(Nc1cccc(C)c1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is KODKHILPRMLOTL-KIBLKLHPSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-14-4-2-6-16(12-14)26-18(8-10-25)20-19(29)9-11-28(27-20)17-7-3-5-15(13-17)21(22,23)24/h2-7,9-13,18,25-26H,8H2,1H3/b25-10+.
What are the key properties of 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 400.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 89044739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).