4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one

C15H15BrF3N3O3 — CID 133303550

IUPAC4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1cc(CNc2cnn(C)c(=O)c2Br)ccc1OCC(F)(F)F
InChIInChI=1S/C15H15BrF3N3O3/c1-22-14(23)13(16)10(7-21-22)20-6-9-3-4-11(12(5-9)24-2)25-8-15(17,18)19/h3-5,7,20H,6,8H2,1-2H3
InChIKeyODCGKKDYXRSECR-UHFFFAOYSA-N
MW422.20 g/mol
LogP3.10
Rot. Bonds6

About 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one

4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 133303550) has the molecular formula C15H15BrF3N3O3 and a molecular weight of 422.20 g/mol. Its IUPAC name is 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID133303550
Molecular FormulaC15H15BrF3N3O3
Molecular Weight422.20 g/mol
Exact Mass421.02
IUPAC Name4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCOc1cc(CNc2cnn(C)c(=O)c2Br)ccc1OCC(F)(F)F
InChIInChI=1S/C15H15BrF3N3O3/c1-22-14(23)13(16)10(7-21-22)20-6-9-3-4-11(12(5-9)24-2)25-8-15(17,18)19/h3-5,7,20H,6,8H2,1-2H3
InChIKeyODCGKKDYXRSECR-UHFFFAOYSA-N
XLogP3.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpyridazin-3-one
CID 133303379
methyl 5-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-2-methoxybenzoate
CID 133303243
5-bromo-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-3-amine
CID 133318043
4-bromo-5-[(3-fluoro-4-pyridin-3-yloxyphenyl)methylamino]-2-methylpyridazin-3-one
CID 133303824
1-ethyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-4-amine
CID 19625865
4-bromo-5-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303823
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
4-bromo-2-methyl-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 115624125
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
CID 133403053
4-bromo-2-methyl-5-[2-[4-(trifluoromethyl)phenoxy]ethylamino]pyridazin-3-one
CID 133303589
4-bromo-5-[[3-[[ethyl(methyl)amino]methyl]phenyl]methylamino]-2-methylpyridazin-3-one
CID 133303737
3-[[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]methyl]-N-methylbenzenesulfonamide
CID 133303380

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one (CID 133303550) is 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one is COc1cc(CNc2cnn(C)c(=O)c2Br)ccc1OCC(F)(F)F.
What is the InChIKey of 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one?
The InChIKey is ODCGKKDYXRSECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O3/c1-22-14(23)13(16)10(7-21-22)20-6-9-3-4-11(12(5-9)24-2)25-8-15(17,18)19/h3-5,7,20H,6,8H2,1-2H3.
What are the key properties of 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one?
4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 422.20 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).