5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

C17H16F3N3O3 — CID 23276767

IUPAC5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-6-3-5-12(11-13)16(14-7-4-9-21-22-14)23-26-10-2-1-8-15(24)25/h3-7,9,11H,1-2,8,10H2,(H,24,25)/b23-16-
InChIKeyDIPABBKYVMJJAH-KQWNVCNZSA-N
MW367.33 g/mol
LogP3.52
Rot. Bonds8

About 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid

5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (PubChem CID 23276767) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid.

Molecular Properties

Compound Name5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
PubChem CID23276767
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
SMILESO=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cccnn1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-6-3-5-12(11-13)16(14-7-4-9-21-22-14)23-26-10-2-1-8-15(24)25/h3-7,9,11H,1-2,8,10H2,(H,24,25)/b23-16-
InChIKeyDIPABBKYVMJJAH-KQWNVCNZSA-N
XLogP3.52
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-[pyridin-2-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid
CID 18675838
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
CID 10548707
6-[(E)-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxyhexanoic acid
CID 10762387
4-[(Z)-[phenyl(pyridazin-3-yl)methylidene]amino]oxybutanoic acid
CID 10684529
(NE)-N-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 136759484
(E)-N-butoxy-1-phenyl-1-pyridazin-3-ylmethanimine
CID 10753511
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
(E)-1-phenyl-1-pyridazin-3-yl-N-[6-(2H-tetrazol-5-yl)hexoxy]methanimine
CID 10712908
4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoic acid
CID 10731842
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
(NE)-N-[pyrimidin-4-yl-[3-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 136759487
nitrous acid;2-[3-(trifluoromethyl)phenyl]pyridine-4-carboxylic acid
CID 175527082

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The IUPAC name of 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid (CID 23276767) is 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid.
What is the SMILES notation for 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The canonical SMILES for 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid is O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1cccnn1.
What is the InChIKey of 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
The InChIKey is DIPABBKYVMJJAH-KQWNVCNZSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)13-6-3-5-12(11-13)16(14-7-4-9-21-22-14)23-26-10-2-1-8-15(24)25/h3-7,9,11H,1-2,8,10H2,(H,24,25)/b23-16-.
What are the key properties of 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid?
5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid has a molecular weight of 367.33 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoic acid is sourced from PubChem (CID 23276767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).