5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile

C20H14FN5O — CID 11152576

IUPAC5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile
SMILESCCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C20H14FN5O/c1-2-26-20(27)19(24-16-9-3-13(11-22)4-10-16)17(12-23)18(25-26)14-5-7-15(21)8-6-14/h3-10,24H,2H2,1H3
InChIKeyDLMKKFLPEQIYOR-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.56
Rot. Bonds4

About 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile

5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile (PubChem CID 11152576) has the molecular formula C20H14FN5O and a molecular weight of 359.36 g/mol. Its IUPAC name is 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile
PubChem CID11152576
Molecular FormulaC20H14FN5O
Molecular Weight359.36 g/mol
Exact Mass359.12
IUPAC Name5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile
SMILESCCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(C#N)cc2)c1=O
InChIInChI=1S/C20H14FN5O/c1-2-26-20(27)19(24-16-9-3-13(11-22)4-10-16)17(12-23)18(25-26)14-5-7-15(21)8-6-14/h3-10,24H,2H2,1H3
InChIKeyDLMKKFLPEQIYOR-UHFFFAOYSA-N
XLogP3.56
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile?
The IUPAC name of 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile (CID 11152576) is 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile?
The canonical SMILES for 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile is CCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(C#N)cc2)c1=O.
What is the InChIKey of 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile?
The InChIKey is DLMKKFLPEQIYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O/c1-2-26-20(27)19(24-16-9-3-13(11-22)4-10-16)17(12-23)18(25-26)14-5-7-15(21)8-6-14/h3-10,24H,2H2,1H3.
What are the key properties of 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile?
5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile has a molecular weight of 359.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanoanilino)-1-ethyl-3-(4-fluorophenyl)-6-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 11152576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).