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

C10H14BrF2N3O3 — CID 106177918

IUPAC4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyCLTLKXSTHOTNQM-UHFFFAOYSA-N
MW342.14 g/mol
LogP0.69
Rot. Bonds7

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

4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 106177918) has the molecular formula C10H14BrF2N3O3 and a molecular weight of 342.14 g/mol. Its IUPAC name is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID106177918
Molecular FormulaC10H14BrF2N3O3
Molecular Weight342.14 g/mol
Exact Mass341.02
IUPAC Name4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NCC(F)(F)CO)c(Br)c1=O
InChIInChI=1S/C10H14BrF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3
InChIKeyCLTLKXSTHOTNQM-UHFFFAOYSA-N
XLogP0.69
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106248235
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106177976
tert-butyl N-[2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933125
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 106177918) is 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NCC(F)(F)CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is CLTLKXSTHOTNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2N3O3/c1-19-3-2-16-9(18)8(11)7(4-15-16)14-5-10(12,13)6-17/h4,14,17H,2-3,5-6H2,1H3.
What are the key properties of 4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 342.14 g/mol, XLogP of 0.69, 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-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 106177918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).