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

C19H14ClF2N3O2 — CID 150777810

IUPACmethyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CCl)cc1
InChIInChI=1S/C19H14ClF2N3O2/c1-27-19(26)18-16(23-12-7-5-11(10-20)6-8-12)9-15(24-25-18)17-13(21)3-2-4-14(17)22/h2-9H,10H2,1H3,(H,23,24)
InChIKeyKBFNYWVUQKGCJM-UHFFFAOYSA-N
MW389.79 g/mol
LogP4.69
Rot. Bonds5

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

methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate (PubChem CID 150777810) has the molecular formula C19H14ClF2N3O2 and a molecular weight of 389.79 g/mol. Its IUPAC name is methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
PubChem CID150777810
Molecular FormulaC19H14ClF2N3O2
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Namemethyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CCl)cc1
InChIInChI=1S/C19H14ClF2N3O2/c1-27-19(26)18-16(23-12-7-5-11(10-20)6-8-12)9-15(24-25-18)17-13(21)3-2-4-14(17)22/h2-9H,10H2,1H3,(H,23,24)
InChIKeyKBFNYWVUQKGCJM-UHFFFAOYSA-N
XLogP4.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate?
The IUPAC name of methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate (CID 150777810) is methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate is COC(=O)c1nnc(-c2c(F)cccc2F)cc1Nc1ccc(CCl)cc1.
What is the InChIKey of methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate?
The InChIKey is KBFNYWVUQKGCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2N3O2/c1-27-19(26)18-16(23-12-7-5-11(10-20)6-8-12)9-15(24-25-18)17-13(21)3-2-4-14(17)22/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate?
methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate has a molecular weight of 389.79 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(chloromethyl)anilino]-6-(2,6-difluorophenyl)pyridazine-3-carboxylate is sourced from PubChem (CID 150777810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).