methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate

C12H8BrFN2O4 — CID 67444806

IUPACmethyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1O
InChIInChI=1S/C12H8BrFN2O4/c1-20-12(19)11-9(17)5-10(18)16(15-11)6-2-3-7(13)8(14)4-6/h2-5,17H,1H3
InChIKeyRSYSRNOZDGDWNQ-UHFFFAOYSA-N
MW343.11 g/mol
LogP1.63
Rot. Bonds2

About methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate

methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate (PubChem CID 67444806) has the molecular formula C12H8BrFN2O4 and a molecular weight of 343.11 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
PubChem CID67444806
Molecular FormulaC12H8BrFN2O4
Molecular Weight343.11 g/mol
Exact Mass341.97
IUPAC Namemethyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1O
InChIInChI=1S/C12H8BrFN2O4/c1-20-12(19)11-9(17)5-10(18)16(15-11)6-2-3-7(13)8(14)4-6/h2-5,17H,1H3
InChIKeyRSYSRNOZDGDWNQ-UHFFFAOYSA-N
XLogP1.63
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.11
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1,6-dihydro-4-hydroxy-6-oxo-1-phenyl-3-pyridazinecarboxylate
CID 54686161
4-Hydroxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxylic acid
CID 54706064
Ethyl 4-ethoxy-1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7386786
Ethyl 1-(3-bromophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7386837
1-(3-Bromophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 54686262
Ethyl 1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 7588667
N-(4-bromo-2-fluorophenyl)-4-methoxy-6-oxo-1-phenyl-1,6-dihydropyridazine-3-carboxamide
CID 26842148
N-(4-bromophenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 26842188
N-(4-bromo-2-fluorophenyl)-1-(4-fluorophenyl)-4-methoxy-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 26842189
Methyl 1-(4-bromo-3-fluorophenyl)-4-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 44621091
Methyl 1-(4-bromo-2-fluorophenyl)-4-(1-(tert-butoxycarbonyl)piperidin-4-yloxy)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 44621138
Ethyl 1-(4-fluorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 54699288

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate (CID 67444806) is methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(Br)c(F)c2)c(=O)cc1O.
What is the InChIKey of methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate?
The InChIKey is RSYSRNOZDGDWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2O4/c1-20-12(19)11-9(17)5-10(18)16(15-11)6-2-3-7(13)8(14)4-6/h2-5,17H,1H3.
What are the key properties of methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate?
methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate has a molecular weight of 343.11 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 67444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).