ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate

C14H13ClFN3O2 — CID 129276811

IUPACethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1NCc1ccccc1F
InChIInChI=1S/C14H13ClFN3O2/c1-2-21-14(20)13-11(7-12(15)18-19-13)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyIISMVFITOSVTBQ-UHFFFAOYSA-N
MW309.73 g/mol
LogP3.06
Rot. Bonds5

About ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate

ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate (PubChem CID 129276811) has the molecular formula C14H13ClFN3O2 and a molecular weight of 309.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
PubChem CID129276811
Molecular FormulaC14H13ClFN3O2
Molecular Weight309.73 g/mol
Exact Mass309.07
IUPAC Nameethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1NCc1ccccc1F
InChIInChI=1S/C14H13ClFN3O2/c1-2-21-14(20)13-11(7-12(15)18-19-13)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyIISMVFITOSVTBQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Bromo-2-fluoro-phenylamino)-6-chloro-pyridazine-3-carboxylic acid tert-butyl ester
CID 59519412
Methyl 4-[[2-(2,4,6-trifluorophenyl)acetyl]amino]pyridazine-3-carboxylate
CID 59769268
4-[2-(2,4,6-Trifluorophenyl)-acetylamino]-pyridazine-3-carboxylic acid ethyl ester
CID 68937298
6-Chloro-4-(4-fluoro-2-methylphenylamino)pyridazine-3-carboxylic acid
CID 118412731
5-Chloro-4-(4-fluoro-2-methylanilino)pyridazine-3-carboxylic acid
CID 141408410
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-(oxetan-3-yl)anilino]pyridazine-3-carboxylate
CID 149886557
Methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
CID 150436776
Methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
CID 150777810
Methyl 6-(2-chloro-6-fluorophenyl)-4-(4-morpholin-4-ylanilino)pyridazine-3-carboxylate
CID 151927451
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyridazine-3-carboxylate
CID 151946866
Methyl 6-(2-chloro-6-fluorophenyl)-4-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]anilino]pyridazine-3-carboxylate
CID 152196544
Methyl 6-chloro-4-[4-(pentafluoro-lambda6-sulfanyl)anilino]pyridazine-3-carboxylate
CID 153524358

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate (CID 129276811) is ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate is CCOC(=O)c1nnc(Cl)cc1NCc1ccccc1F.
What is the InChIKey of ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate?
The InChIKey is IISMVFITOSVTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O2/c1-2-21-14(20)13-11(7-12(15)18-19-13)17-8-9-5-3-4-6-10(9)16/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate?
ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate has a molecular weight of 309.73 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate is sourced from PubChem (CID 129276811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).