ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate

C16H17ClFN3O4 — CID 167241213

IUPACethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)c(F)c1NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H17ClFN3O4/c1-4-25-16(22)14-13(12(18)15(17)21-20-14)19-8-9-5-6-10(23-2)7-11(9)24-3/h5-7H,4,8H2,1-3H3,(H,19,21)
InChIKeyVPMPQHQCLKKDFD-UHFFFAOYSA-N
MW369.78 g/mol
LogP3.08
Rot. Bonds7

About ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate

ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate (PubChem CID 167241213) has the molecular formula C16H17ClFN3O4 and a molecular weight of 369.78 g/mol. Its IUPAC name is ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate
PubChem CID167241213
Molecular FormulaC16H17ClFN3O4
Molecular Weight369.78 g/mol
Exact Mass369.09
IUPAC Nameethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)c(F)c1NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H17ClFN3O4/c1-4-25-16(22)14-13(12(18)15(17)21-20-14)19-8-9-5-6-10(23-2)7-11(9)24-3/h5-7H,4,8H2,1-3H3,(H,19,21)
InChIKeyVPMPQHQCLKKDFD-UHFFFAOYSA-N
XLogP3.08
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 6-(2,6-difluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 151704479
Methyl 6-(5-chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 168072460
6-(5-Chloro-2-fluorophenyl)-4-[(2,4-dimethoxyphenyl)methyl-methylamino]pyridazine-3-carboxylic acid
CID 175411961
6-(5-Chloro-2-fluorophenyl)-4-[2-(2,4-dimethoxyphenyl)ethylamino]pyridazine-3-carboxylic acid
CID 175411963
6-(2,6-Difluorophenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
CID 175721037
6-(2,6-Difluoro-3-methylphenyl)-4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
CID 175721188
6-Chloro-4-(2,4-dimethoxy-benzylamino)-pyridazine-3-carboxylic acid methyl ester
CID 152089812
4-[(2,4-Dimethoxyphenyl)methylamino]pyridazine-3-carboxylic acid
CID 152581051
Methyl 6-chloro-4-[(4-methoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 156096733
Methyl 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 156465737
Sodium 4-[(2,4-dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 162011074
4-[(2,4-Dimethoxyphenyl)methylamino]pyridazine-3-carboxylate
CID 162446652

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate (CID 167241213) is ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate is CCOC(=O)c1nnc(Cl)c(F)c1NCc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate?
The InChIKey is VPMPQHQCLKKDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3O4/c1-4-25-16(22)14-13(12(18)15(17)21-20-14)19-8-9-5-6-10(23-2)7-11(9)24-3/h5-7H,4,8H2,1-3H3,(H,19,21).
What are the key properties of ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate?
ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate has a molecular weight of 369.78 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoropyridazine-3-carboxylate is sourced from PubChem (CID 167241213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).