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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Related Compounds

4-oxo-N-phenyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481283
1-(3,4-difluorophenyl)-N-(2-methylphenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxamide
CID 1481279
5-ethyl-3-oxo-2-phenyl-N-(3-(trifluoromethyl)phenyl)-3,5-dihydro-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
CID 16820370
N-(2-methylphenyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481280
N-[3-(aminomethyl)phenyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 177664604
N-(2-fluorophenyl)-1-(3-methylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 16446889
4-Oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-3-carboxamide
CID 59436157
3-(1-Phenyl-2,3-dihydrotetrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436255
3-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 59436287
3-[3-(Dimethylamino)prop-2-enoyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4(1h)-one
CID 66710833
[3-[[4-Oxo-1-(3,4,5-trifluorophenyl)pyridazin-3-yl]methyl]phenyl]carbamic acid
CID 67321872
[3-[[1-(3,5-Difluorophenyl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
CID 67379092

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).