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

C21H19F3N4O — CID 89044865

IUPAC3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C(\C)CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C21H19F3N4O/c1-14(25)12-18(26-16-7-3-2-4-8-16)20-19(29)10-11-28(27-20)17-9-5-6-15(13-17)21(22,23)24/h2-11,13,18,25-26H,12H2,1H3/b25-14+
InChIKeySNIRUBSWODJEDH-AFUMVMLFSA-N
MW400.40 g/mol
LogP4.83
Rot. Bonds6

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

3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 89044865) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID89044865
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
SMILES[H]/N=C(\C)CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O
InChIInChI=1S/C21H19F3N4O/c1-14(25)12-18(26-16-7-3-2-4-8-16)20-19(29)10-11-28(27-20)17-9-5-6-15(13-17)21(22,23)24/h2-11,13,18,25-26H,12H2,1H3/b25-14+
InChIKeySNIRUBSWODJEDH-AFUMVMLFSA-N
XLogP4.83
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 ≤ 54.83
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-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one (CID 89044865) is 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is [H]/N=C(\C)CC(Nc1ccccc1)c1nn(-c2cccc(C(F)(F)F)c2)ccc1=O.
What is the InChIKey of 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is SNIRUBSWODJEDH-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-14(25)12-18(26-16-7-3-2-4-8-16)20-19(29)10-11-28(27-20)17-9-5-6-15(13-17)21(22,23)24/h2-11,13,18,25-26H,12H2,1H3/b25-14+.
What are the key properties of 3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(1-anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 400.40 g/mol, XLogP of 4.83, 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-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 89044865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).