1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate

C30H26F2N4O6 — CID 163799738

IUPAC1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O.O=C(O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H15FN2O3.C14H11FN2O3/c1-2-22-16(21)14-15(20)13(9-19(18-14)12-7-8-12)10-3-5-11(17)6-4-10;15-9-3-1-8(2-4-9)11-7-17(10-5-6-10)16-12(13(11)18)14(19)20/h3-6,9,12H,2,7-8H2,1H3;1-4,7,10H,5-6H2,(H,19,20)
InChIKeyNDXYQMZMQMTJRN-UHFFFAOYSA-N
MW576.56 g/mol
LogP4.64
Rot. Bonds7

About 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate

1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 163799738) has the molecular formula C30H26F2N4O6 and a molecular weight of 576.56 g/mol. Its IUPAC name is 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID163799738
Molecular FormulaC30H26F2N4O6
Molecular Weight576.56 g/mol
Exact Mass576.18
IUPAC Name1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O.O=C(O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H15FN2O3.C14H11FN2O3/c1-2-22-16(21)14-15(20)13(9-19(18-14)12-7-8-12)10-3-5-11(17)6-4-10;15-9-3-1-8(2-4-9)11-7-17(10-5-6-10)16-12(13(11)18)14(19)20/h3-6,9,12H,2,7-8H2,1H3;1-4,7,10H,5-6H2,(H,19,20)
InChIKeyNDXYQMZMQMTJRN-UHFFFAOYSA-N
XLogP4.64
TPSA133.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate (CID 163799738) is 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O.O=C(O)c1nn(C2CC2)cc(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is NDXYQMZMQMTJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3.C14H11FN2O3/c1-2-22-16(21)14-15(20)13(9-19(18-14)12-7-8-12)10-3-5-11(17)6-4-10;15-9-3-1-8(2-4-9)11-7-17(10-5-6-10)16-12(13(11)18)14(19)20/h3-6,9,12H,2,7-8H2,1H3;1-4,7,10H,5-6H2,(H,19,20).
What are the key properties of 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 576.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 163799738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).