5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid

C15H14Cl2FN3O3 — CID 59231684

IUPAC5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)nnc1N(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H14Cl2FN3O3/c1-7(12-8(16)4-5-9(18)13(12)17)24-11-6-10(15(22)23)19-20-14(11)21(2)3/h4-7H,1-3H3,(H,22,23)
InChIKeyQHRKYWNHOVUTCP-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.83
Rot. Bonds5

About 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid

5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid (PubChem CID 59231684) has the molecular formula C15H14Cl2FN3O3 and a molecular weight of 374.20 g/mol. Its IUPAC name is 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid
PubChem CID59231684
Molecular FormulaC15H14Cl2FN3O3
Molecular Weight374.20 g/mol
Exact Mass373.04
IUPAC Name5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid
SMILESCC(Oc1cc(C(=O)O)nnc1N(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H14Cl2FN3O3/c1-7(12-8(16)4-5-9(18)13(12)17)24-11-6-10(15(22)23)19-20-14(11)21(2)3/h4-7H,1-3H3,(H,22,23)
InChIKeyQHRKYWNHOVUTCP-UHFFFAOYSA-N
XLogP3.83
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid?
The IUPAC name of 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid (CID 59231684) is 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid?
The canonical SMILES for 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid is CC(Oc1cc(C(=O)O)nnc1N(C)C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid?
The InChIKey is QHRKYWNHOVUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2FN3O3/c1-7(12-8(16)4-5-9(18)13(12)17)24-11-6-10(15(22)23)19-20-14(11)21(2)3/h4-7H,1-3H3,(H,22,23).
What are the key properties of 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid?
5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid has a molecular weight of 374.20 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-(dimethylamino)pyridazine-3-carboxylic acid is sourced from PubChem (CID 59231684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).