methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate

C17H17ClFN3O3 — CID 150436776

IUPACmethyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1Nc1ccc(C2CCOCC2)c(F)c1
InChIInChI=1S/C17H17ClFN3O3/c1-24-17(23)16-14(9-15(18)21-22-16)20-11-2-3-12(13(19)8-11)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,21)
InChIKeyHKXVWGWCWJNGHS-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.69
Rot. Bonds4

About methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate

methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate (PubChem CID 150436776) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
PubChem CID150436776
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Namemethyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1Nc1ccc(C2CCOCC2)c(F)c1
InChIInChI=1S/C17H17ClFN3O3/c1-24-17(23)16-14(9-15(18)21-22-16)20-11-2-3-12(13(19)8-11)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,21)
InChIKeyHKXVWGWCWJNGHS-UHFFFAOYSA-N
XLogP3.69
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate (CID 150436776) is methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(Cl)cc1Nc1ccc(C2CCOCC2)c(F)c1.
What is the InChIKey of methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
The InChIKey is HKXVWGWCWJNGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-24-17(23)16-14(9-15(18)21-22-16)20-11-2-3-12(13(19)8-11)10-4-6-25-7-5-10/h2-3,8-10H,4-7H2,1H3,(H,20,21).
What are the key properties of methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate?
methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate has a molecular weight of 365.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[3-fluoro-4-(oxan-4-yl)anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 150436776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).