ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate

C13H11ClFN3O2 — CID 155250928

IUPACethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1Nc1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O2/c1-2-20-13(19)12-10(7-11(14)17-18-12)16-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKeyDCVFNELBVGWKQP-UHFFFAOYSA-N
MW295.70 g/mol
LogP3.19
Rot. Bonds4

About ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate

ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate (PubChem CID 155250928) has the molecular formula C13H11ClFN3O2 and a molecular weight of 295.70 g/mol. Its IUPAC name is ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate
PubChem CID155250928
Molecular FormulaC13H11ClFN3O2
Molecular Weight295.70 g/mol
Exact Mass295.05
IUPAC Nameethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1Nc1ccc(F)cc1
InChIInChI=1S/C13H11ClFN3O2/c1-2-20-13(19)12-10(7-11(14)17-18-12)16-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17)
InChIKeyDCVFNELBVGWKQP-UHFFFAOYSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 53.19
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
4-(4-Bromo-2-fluoro-phenylamino)-6-chloro-pyridazine-3-carboxylic acid
CID 59519495
4-amino-5-carbamoyl-2-(3-chloro-2-fluoro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester
CID 60032206
4-amino-5-carbamoyl-2-(5-chloro-2-fluoro-phenyl)-2H-pyrazole-3-carboxylic acid ethyl ester
CID 60032280
Ethyl 6-chloro-4-(5-fluoro-6-methylpyridin-2-ylamino)pyridazine-3-carboxylate
CID 86689735
Ethyl 6-chloro-4-(6-(trifluoromethyl)pyridin-2-ylamino)pyridazine-3-carboxylate
CID 90103466
6-Chloro-4-(4-fluoro-2-methylphenylamino)pyridazine-3-carboxylic acid
CID 118412731
Ethyl 6-chloro-4-[(2-fluorophenyl)methylamino]pyridazine-3-carboxylate
CID 129276811
Methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
CID 150436776
Methyl 6-chloro-4-[4-(pentafluoro-lambda6-sulfanyl)anilino]pyridazine-3-carboxylate
CID 153524358
Methyl 6-chloro-4-[4-(difluoromethoxy)anilino]pyridazine-3-carboxylate
CID 153629717
Ethyl 4-(4-fluoroanilino)pyridazine-3-carboxylate
CID 155250944

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate (CID 155250928) is ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate is CCOC(=O)c1nnc(Cl)cc1Nc1ccc(F)cc1.
What is the InChIKey of ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate?
The InChIKey is DCVFNELBVGWKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2/c1-2-20-13(19)12-10(7-11(14)17-18-12)16-9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate?
ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate has a molecular weight of 295.70 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(4-fluoroanilino)pyridazine-3-carboxylate is sourced from PubChem (CID 155250928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).