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

C9H12BrF2N3O3 — CID 106177936

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC(F)(F)CO)cnn1CCO
InChIInChI=1S/C9H12BrF2N3O3/c10-7-6(13-4-9(11,12)5-17)3-14-15(1-2-16)8(7)18/h3,13,16-17H,1-2,4-5H2
InChIKeyPIWYSRKWYUTJEF-UHFFFAOYSA-N
MW328.11 g/mol
LogP0.04
Rot. Bonds6

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

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 106177936) has the molecular formula C9H12BrF2N3O3 and a molecular weight of 328.11 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID106177936
Molecular FormulaC9H12BrF2N3O3
Molecular Weight328.11 g/mol
Exact Mass327.00
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCC(F)(F)CO)cnn1CCO
InChIInChI=1S/C9H12BrF2N3O3/c10-7-6(13-4-9(11,12)5-17)3-14-15(1-2-16)8(7)18/h3,13,16-17H,1-2,4-5H2
InChIKeyPIWYSRKWYUTJEF-UHFFFAOYSA-N
XLogP0.04
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 50.04
H-Bond Donors ≤ 53
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-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 106177936) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NCC(F)(F)CO)cnn1CCO.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is PIWYSRKWYUTJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3O3/c10-7-6(13-4-9(11,12)5-17)3-14-15(1-2-16)8(7)18/h3,13,16-17H,1-2,4-5H2.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 328.11 g/mol, XLogP of 0.04, 6 rotatable bonds, 3 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-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 106177936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).