ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate

C25H20FN3O2 — CID 6405479

IUPACethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(F)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H20FN3O2/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)28-29-24(22)27-20-15-13-19(26)14-16-20/h3-16H,2H2,1H3,(H,27,29)
InChIKeyGOXRVQPFAPQBSW-UHFFFAOYSA-N
MW413.45 g/mol
LogP5.87
Rot. Bonds6

About ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate

ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate (PubChem CID 6405479) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate
PubChem CID6405479
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Nameethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(F)cc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C25H20FN3O2/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)28-29-24(22)27-20-15-13-19(26)14-16-20/h3-16H,2H2,1H3,(H,27,29)
InChIKeyGOXRVQPFAPQBSW-UHFFFAOYSA-N
XLogP5.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate?
The IUPAC name of ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate (CID 6405479) is ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate?
The canonical SMILES for ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate is CCOC(=O)c1c(Nc2ccc(F)cc2)nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate?
The InChIKey is GOXRVQPFAPQBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-2-31-25(30)22-21(17-9-5-3-6-10-17)23(18-11-7-4-8-12-18)28-29-24(22)27-20-15-13-19(26)14-16-20/h3-16H,2H2,1H3,(H,27,29).
What are the key properties of ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate?
ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate has a molecular weight of 413.45 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoroanilino)-5,6-diphenylpyridazine-4-carboxylate is sourced from PubChem (CID 6405479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).