cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate

C13H7F4N3O3 — CID 7971203

IUPACcyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
SMILESN#CCOC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C13H7F4N3O3/c14-6-5-7(15)11(17)12(10(6)16)20-9(21)2-1-8(19-20)13(22)23-4-3-18/h5H,1-2,4H2
InChIKeyCGIOEJLUNJQAET-UHFFFAOYSA-N
MW329.21 g/mol
LogP1.79
Rot. Bonds3

About cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate

cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7971203) has the molecular formula C13H7F4N3O3 and a molecular weight of 329.21 g/mol. Its IUPAC name is cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
PubChem CID7971203
Molecular FormulaC13H7F4N3O3
Molecular Weight329.21 g/mol
Exact Mass329.04
IUPAC Namecyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
SMILESN#CCOC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1
InChIInChI=1S/C13H7F4N3O3/c14-6-5-7(15)11(17)12(10(6)16)20-9(21)2-1-8(19-20)13(22)23-4-3-18/h5H,1-2,4H2
InChIKeyCGIOEJLUNJQAET-UHFFFAOYSA-N
XLogP1.79
TPSA82.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 51.79
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

[2-(methylcarbamoylamino)-2-oxoethyl] 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 7971138
phenyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate
CID 8765257
methyl (2R)-3-hydroxy-2-[[6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carbonyl]amino]propanoate
CID 9277785
N-(4-methylsulfanylphenyl)-6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxamide
CID 9179539
cyanomethyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 130634584
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 30194075
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
2-(2-oxopyrrolidin-1-yl)ethyl 2,3,4,5-tetrafluorobenzoate
CID 2420777
pyridin-2-ylmethyl 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 9465512
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18201945
propyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 112724973

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate (CID 7971203) is cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate is N#CCOC(=O)C1=NN(c2c(F)c(F)cc(F)c2F)C(=O)CC1.
What is the InChIKey of cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is CGIOEJLUNJQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O3/c14-6-5-7(15)11(17)12(10(6)16)20-9(21)2-1-8(19-20)13(22)23-4-3-18/h5H,1-2,4H2.
What are the key properties of cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate?
cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 329.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 6-oxo-1-(2,3,5,6-tetrafluorophenyl)-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7971203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).