1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile

C20H17FN4O2 — CID 11314512

IUPAC1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile
SMILESCCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(CO)cc2)c1=O
InChIInChI=1S/C20H17FN4O2/c1-2-25-20(27)19(23-16-9-3-13(12-26)4-10-16)17(11-22)18(24-25)14-5-7-15(21)8-6-14/h3-10,23,26H,2,12H2,1H3
InChIKeyIJOOHXBLQUYQJD-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.18
Rot. Bonds5

About 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile

1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile (PubChem CID 11314512) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile
PubChem CID11314512
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile
SMILESCCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(CO)cc2)c1=O
InChIInChI=1S/C20H17FN4O2/c1-2-25-20(27)19(23-16-9-3-13(12-26)4-10-16)17(11-22)18(24-25)14-5-7-15(21)8-6-14/h3-10,23,26H,2,12H2,1H3
InChIKeyIJOOHXBLQUYQJD-UHFFFAOYSA-N
XLogP3.18
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile?
The IUPAC name of 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile (CID 11314512) is 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile?
The canonical SMILES for 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile is CCn1nc(-c2ccc(F)cc2)c(C#N)c(Nc2ccc(CO)cc2)c1=O.
What is the InChIKey of 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile?
The InChIKey is IJOOHXBLQUYQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-2-25-20(27)19(23-16-9-3-13(12-26)4-10-16)17(11-22)18(24-25)14-5-7-15(21)8-6-14/h3-10,23,26H,2,12H2,1H3.
What are the key properties of 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile?
1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile has a molecular weight of 364.38 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-fluorophenyl)-5-[4-(hydroxymethyl)anilino]-6-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 11314512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).