4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one

C11H17BrF2N4O2 — CID 106178005

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C11H17BrF2N4O2/c1-17(2)3-4-18-10(20)9(12)8(5-16-18)15-6-11(13,14)7-19/h5,15,19H,3-4,6-7H2,1-2H3
InChIKeyPGJHFSBWIKREGN-UHFFFAOYSA-N
MW355.18 g/mol
LogP0.61
Rot. Bonds7

About 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one (PubChem CID 106178005) has the molecular formula C11H17BrF2N4O2 and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
PubChem CID106178005
Molecular FormulaC11H17BrF2N4O2
Molecular Weight355.18 g/mol
Exact Mass354.05
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one
SMILESCN(C)CCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C11H17BrF2N4O2/c1-17(2)3-4-18-10(20)9(12)8(5-16-18)15-6-11(13,14)7-19/h5,15,19H,3-4,6-7H2,1-2H3
InChIKeyPGJHFSBWIKREGN-UHFFFAOYSA-N
XLogP0.61
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one (CID 106178005) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one is CN(C)CCn1ncc(NCC(F)(F)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
The InChIKey is PGJHFSBWIKREGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2N4O2/c1-17(2)3-4-18-10(20)9(12)8(5-16-18)15-6-11(13,14)7-19/h5,15,19H,3-4,6-7H2,1-2H3.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one has a molecular weight of 355.18 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-[2-(dimethylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 106178005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).