(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate

C17H11FN2O3 — CID 1472463

IUPAC(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H
InChIKeyUTLPKRXRGRNEIH-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.59
Rot. Bonds3

About (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate

(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate (PubChem CID 1472463) has the molecular formula C17H11FN2O3 and a molecular weight of 310.28 g/mol. Its IUPAC name is (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate.

Molecular Properties

Compound Name(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate
PubChem CID1472463
Molecular FormulaC17H11FN2O3
Molecular Weight310.28 g/mol
Exact Mass310.08
IUPAC Name(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate
SMILESO=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H11FN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H
InChIKeyUTLPKRXRGRNEIH-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

acs.jmedchem.1c00409_ST.452
CID 49870842
6-Oxo-1-phenyl-1,6-dihydro-3-pyridazinyl 3-chlorobenzenecarboxylate
CID 1472472
3-[3-methyl-5-oxo-4-(3-phenyl-2-propen-1-ylidene)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5733483
6-Oxo-1-phenyl-1,6-dihydro-3-pyridazinyl 4-chlorobenzenecarboxylate
CID 1472473
6-Oxo-1-phenyl-1,6-dihydro-3-pyridazinyl benzenecarboxylate
CID 1472474
ethyl 4-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoate
CID 1081075
3-(5-oxo-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid
CID 3352064
3-Pyrazolin-5-one, 4-butyl-1,2-diphenyl-3-hydroxy-, benzoate (ester)
CID 204240
(4-Fluorophenyl)methyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 4005861
Methyl 4-(1-(3-fluorobenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamido)benzoate
CID 42161921
Ethyl 2-(1-(3-fluorobenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamido)benzoate
CID 42161938
3-{(4Z)-3-methyl-5-oxo-4-[(2E)-3-phenylprop-2-en-1-ylidene]-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
CID 49874615

Frequently Asked Questions

What is the IUPAC name of (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate?
The IUPAC name of (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate (CID 1472463) is (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate.
What is the SMILES notation for (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate?
The canonical SMILES for (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate is O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)cc1.
What is the InChIKey of (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate?
The InChIKey is UTLPKRXRGRNEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O3/c18-13-8-6-12(7-9-13)17(22)23-15-10-11-16(21)20(19-15)14-4-2-1-3-5-14/h1-11H.
What are the key properties of (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate?
(6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate has a molecular weight of 310.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-1-phenylpyridazin-3-yl) 4-fluorobenzoate is sourced from PubChem (CID 1472463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).