ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate

C13H9BrF2N2O3 — CID 102855148

IUPACethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Br)c(F)cc2F)ccc1=O
InChIInChI=1S/C13H9BrF2N2O3/c1-2-21-13(20)12-11(19)3-4-18(17-12)10-5-7(14)8(15)6-9(10)16/h3-6H,2H2,1H3
InChIKeySDLCUXCDFAKSTO-UHFFFAOYSA-N
MW359.13 g/mol
LogP2.45
Rot. Bonds3

About ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 102855148) has the molecular formula C13H9BrF2N2O3 and a molecular weight of 359.13 g/mol. Its IUPAC name is ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID102855148
Molecular FormulaC13H9BrF2N2O3
Molecular Weight359.13 g/mol
Exact Mass357.98
IUPAC Nameethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cc(Br)c(F)cc2F)ccc1=O
InChIInChI=1S/C13H9BrF2N2O3/c1-2-21-13(20)12-11(19)3-4-18(17-12)10-5-7(14)8(15)6-9(10)16/h3-6H,2H2,1H3
InChIKeySDLCUXCDFAKSTO-UHFFFAOYSA-N
XLogP2.45
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
ethyl 1-(2-fluoro-4-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63951418
ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 81286998
ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952618
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952405
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
ethyl 4-bromo-1-(3,4-difluorophenyl)pyrazole-3-carboxylate
CID 89464890
ethyl 5-bromo-2,4-difluorobenzoate
CID 79018456
methyl 1-(2-bromophenyl)-4-oxopyridazine-3-carboxylate
CID 63952034
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
ethyl 4-chloro-1-(2,5-difluorophenyl)pyrazole-3-carboxylate
CID 155291590
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate (CID 102855148) is ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cc(Br)c(F)cc2F)ccc1=O.
What is the InChIKey of ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is SDLCUXCDFAKSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N2O3/c1-2-21-13(20)12-11(19)3-4-18(17-12)10-5-7(14)8(15)6-9(10)16/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 359.13 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 102855148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).