4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one

C13H13ClFN3O — CID 33287328

IUPAC4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one
SMILESCN(Cc1cccc(F)c1)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C13H13ClFN3O/c1-17(8-9-4-3-5-10(15)6-9)11-7-16-18(2)13(19)12(11)14/h3-7H,8H2,1-2H3
InChIKeyBQARQIGHHNVJFC-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.21
Rot. Bonds3

About 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one

4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one (PubChem CID 33287328) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one
PubChem CID33287328
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one
SMILESCN(Cc1cccc(F)c1)c1cnn(C)c(=O)c1Cl
InChIInChI=1S/C13H13ClFN3O/c1-17(8-9-4-3-5-10(15)6-9)11-7-16-18(2)13(19)12(11)14/h3-7H,8H2,1-2H3
InChIKeyBQARQIGHHNVJFC-UHFFFAOYSA-N
XLogP2.21
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one (CID 33287328) is 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one is CN(Cc1cccc(F)c1)c1cnn(C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one?
The InChIKey is BQARQIGHHNVJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-17(8-9-4-3-5-10(15)6-9)11-7-16-18(2)13(19)12(11)14/h3-7H,8H2,1-2H3.
What are the key properties of 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one?
4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one has a molecular weight of 281.72 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-fluorophenyl)methyl-methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 33287328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).