4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one

C16H18BrF2N3O2 — CID 10237689

IUPAC4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one
SMILESCN(C)CCCn1ncc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O2/c1-21(2)6-3-7-22-16(23)15(17)14(9-20-22)24-10-11-4-5-12(18)8-13(11)19/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeySDTRYUPTLXXJII-UHFFFAOYSA-N
MW402.24 g/mol
LogP2.81
Rot. Bonds7

About 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one

4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one (PubChem CID 10237689) has the molecular formula C16H18BrF2N3O2 and a molecular weight of 402.24 g/mol. Its IUPAC name is 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one
PubChem CID10237689
Molecular FormulaC16H18BrF2N3O2
Molecular Weight402.24 g/mol
Exact Mass401.06
IUPAC Name4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one
SMILESCN(C)CCCn1ncc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O2/c1-21(2)6-3-7-22-16(23)15(17)14(9-20-22)24-10-11-4-5-12(18)8-13(11)19/h4-5,8-9H,3,6-7,10H2,1-2H3
InChIKeySDTRYUPTLXXJII-UHFFFAOYSA-N
XLogP2.81
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one (CID 10237689) is 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one is CN(C)CCCn1ncc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one?
The InChIKey is SDTRYUPTLXXJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N3O2/c1-21(2)6-3-7-22-16(23)15(17)14(9-20-22)24-10-11-4-5-12(18)8-13(11)19/h4-5,8-9H,3,6-7,10H2,1-2H3.
What are the key properties of 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one?
4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one has a molecular weight of 402.24 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,4-difluorophenyl)methoxy]-2-[3-(dimethylamino)propyl]pyridazin-3-one is sourced from PubChem (CID 10237689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).