2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

C21H21ClFN3O2 — CID 10135716

IUPAC2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(C)C)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C21H21ClFN3O2/c1-25(2)13-16-11-19(15-6-9-20(28-3)18(23)10-15)24-26(21(16)27)12-14-4-7-17(22)8-5-14/h4-11H,12-13H2,1-3H3
InChIKeyNNEQUEWHDAVFDK-UHFFFAOYSA-N
MW401.87 g/mol
LogP3.82
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one

2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (PubChem CID 10135716) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
PubChem CID10135716
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one
SMILESCOc1ccc(-c2cc(CN(C)C)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1F
InChIInChI=1S/C21H21ClFN3O2/c1-25(2)13-16-11-19(15-6-9-20(28-3)18(23)10-15)24-26(21(16)27)12-14-4-7-17(22)8-5-14/h4-11H,12-13H2,1-3H3
InChIKeyNNEQUEWHDAVFDK-UHFFFAOYSA-N
XLogP3.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one (CID 10135716) is 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is COc1ccc(-c2cc(CN(C)C)c(=O)n(Cc3ccc(Cl)cc3)n2)cc1F.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
The InChIKey is NNEQUEWHDAVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-25(2)13-16-11-19(15-6-9-20(28-3)18(23)10-15)24-26(21(16)27)12-14-4-7-17(22)8-5-14/h4-11H,12-13H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one?
2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one has a molecular weight of 401.87 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-[(dimethylamino)methyl]-6-(3-fluoro-4-methoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 10135716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).