methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate

C13H10F2N2O3 — CID 70929032

IUPACmethyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)9-4-5-16-17(12(9)18)7-8-2-3-10(14)11(15)6-8/h2-6H,7H2,1H3
InChIKeyQFUJFRQGRGUXKE-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.36
Rot. Bonds3

About methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate

methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate (PubChem CID 70929032) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
PubChem CID70929032
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
SMILESCOC(=O)c1ccnn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)9-4-5-16-17(12(9)18)7-8-2-3-10(14)11(15)6-8/h2-6H,7H2,1H3
InChIKeyQFUJFRQGRGUXKE-UHFFFAOYSA-N
XLogP1.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
CID 58443085
methyl 2-fluoro-4-[(4-methyl-5-oxo-1,2,4-triazol-1-yl)methyl]benzoate
CID 113340195
methyl 2-fluoro-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzoate
CID 103864158
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
CID 113347419
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
ethane;methyl 1-[(3,4-difluorophenyl)methyl]-3-methylidene-2,4-dihydropyridine-5-carboxylate
CID 145225538
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
2-benzyl-3-oxopyridazine-4-carboxylic acid
CID 97181365
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate (CID 70929032) is methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate is COC(=O)c1ccnn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate?
The InChIKey is QFUJFRQGRGUXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-20-13(19)9-4-5-16-17(12(9)18)7-8-2-3-10(14)11(15)6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate?
methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 70929032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).