methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate

C19H15F2N3O3 — CID 152559209

IUPACmethyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CO)cc1
InChIInChI=1S/C19H15F2N3O3/c1-27-19(26)18-16(22-12-7-5-11(10-25)6-8-12)9-15(23-24-18)17-13(20)3-2-4-14(17)21/h2-9,25H,10H2,1H3,(H,22,23)
InChIKeyYPCZYXZWRIRXKX-UHFFFAOYSA-N
MW371.34 g/mol
LogP3.44
Rot. Bonds5

About methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate

methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate (PubChem CID 152559209) has the molecular formula C19H15F2N3O3 and a molecular weight of 371.34 g/mol. Its IUPAC name is methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate
PubChem CID152559209
Molecular FormulaC19H15F2N3O3
Molecular Weight371.34 g/mol
Exact Mass371.11
IUPAC Namemethyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CO)cc1
InChIInChI=1S/C19H15F2N3O3/c1-27-19(26)18-16(22-12-7-5-11(10-25)6-8-12)9-15(23-24-18)17-13(20)3-2-4-14(17)21/h2-9,25H,10H2,1H3,(H,22,23)
InChIKeyYPCZYXZWRIRXKX-UHFFFAOYSA-N
XLogP3.44
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate (CID 152559209) is methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CO)cc1.
What is the InChIKey of methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate?
The InChIKey is YPCZYXZWRIRXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3/c1-27-19(26)18-16(22-12-7-5-11(10-25)6-8-12)9-15(23-24-18)17-13(20)3-2-4-14(17)21/h2-9,25H,10H2,1H3,(H,22,23).
What are the key properties of methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate?
methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate has a molecular weight of 371.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,6-difluorophenyl)-4-[4-(hydroxymethyl)anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 152559209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).