3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile

C14H13FN4O — CID 103219164

IUPAC3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1
InChIInChI=1S/C14H13FN4O/c1-2-17-12-6-14(20)19(18-8-12)9-11-5-10(7-16)3-4-13(11)15/h3-6,8,17H,2,9H2,1H3
InChIKeyQJRLWUHAFBWSIZ-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.73
Rot. Bonds4

About 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile

3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 103219164) has the molecular formula C14H13FN4O and a molecular weight of 272.28 g/mol. Its IUPAC name is 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID103219164
Molecular FormulaC14H13FN4O
Molecular Weight272.28 g/mol
Exact Mass272.11
IUPAC Name3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile
SMILESCCNc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1
InChIInChI=1S/C14H13FN4O/c1-2-17-12-6-14(20)19(18-8-12)9-11-5-10(7-16)3-4-13(11)15/h3-6,8,17H,2,9H2,1H3
InChIKeyQJRLWUHAFBWSIZ-UHFFFAOYSA-N
XLogP1.73
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile (CID 103219164) is 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile is CCNc1cnn(Cc2cc(C#N)ccc2F)c(=O)c1.
What is the InChIKey of 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is QJRLWUHAFBWSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O/c1-2-17-12-6-14(20)19(18-8-12)9-11-5-10(7-16)3-4-13(11)15/h3-6,8,17H,2,9H2,1H3.
What are the key properties of 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 272.28 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethylamino)-6-oxopyridazin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103219164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).