5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one

C13H13ClFN3O2 — CID 18095631

IUPAC5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CN(C)c2cn[nH]c(=O)c2Cl)cc1F
InChIInChI=1S/C13H13ClFN3O2/c1-18(10-6-16-17-13(19)12(10)14)7-8-3-4-11(20-2)9(15)5-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyRDNJSDZVTSBBTE-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.21
Rot. Bonds4

About 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one

5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one (PubChem CID 18095631) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
PubChem CID18095631
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
SMILESCOc1ccc(CN(C)c2cn[nH]c(=O)c2Cl)cc1F
InChIInChI=1S/C13H13ClFN3O2/c1-18(10-6-16-17-13(19)12(10)14)7-8-3-4-11(20-2)9(15)5-8/h3-6H,7H2,1-2H3,(H,17,19)
InChIKeyRDNJSDZVTSBBTE-UHFFFAOYSA-N
XLogP2.21
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one (CID 18095631) is 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one is COc1ccc(CN(C)c2cn[nH]c(=O)c2Cl)cc1F.
What is the InChIKey of 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one?
The InChIKey is RDNJSDZVTSBBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-18(10-6-16-17-13(19)12(10)14)7-8-3-4-11(20-2)9(15)5-8/h3-6H,7H2,1-2H3,(H,17,19).
What are the key properties of 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one?
5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one has a molecular weight of 297.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 18095631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).