ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

C18H23FN4O3 — CID 18571472

IUPACethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCN(C)C
InChIInChI=1S/C18H23FN4O3/c1-4-26-18(25)17-15(20-10-5-11-22(2)3)12-16(24)23(21-17)14-8-6-13(19)7-9-14/h6-9,12,20H,4-5,10-11H2,1-3H3
InChIKeyLJYWSSMMQYUQDQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.91
Rot. Bonds8

About ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate

ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (PubChem CID 18571472) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
PubChem CID18571472
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Nameethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCN(C)C
InChIInChI=1S/C18H23FN4O3/c1-4-26-18(25)17-15(20-10-5-11-22(2)3)12-16(24)23(21-17)14-8-6-13(19)7-9-14/h6-9,12,20H,4-5,10-11H2,1-3H3
InChIKeyLJYWSSMMQYUQDQ-UHFFFAOYSA-N
XLogP1.91
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate (CID 18571472) is ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1NCCCN(C)C.
What is the InChIKey of ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is LJYWSSMMQYUQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-4-26-18(25)17-15(20-10-5-11-22(2)3)12-16(24)23(21-17)14-8-6-13(19)7-9-14/h6-9,12,20H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate?
ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(dimethylamino)propylamino]-1-(4-fluorophenyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18571472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).