ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

C18H14F2N4O6 — CID 159437153

IUPACethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCCOC(=O)c1c[nH]n2cc(F)cc2c1=O.O=C(O)c1c[nH]n2cc(F)cc2c1=O
InChIInChI=1S/C10H9FN2O3.C8H5FN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14)
InChIKeyJTIFYRRIYGRWSD-UHFFFAOYSA-N
MW420.33 g/mol
LogP1.41
Rot. Bonds3

About ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid

ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (PubChem CID 159437153) has the molecular formula C18H14F2N4O6 and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
PubChem CID159437153
Molecular FormulaC18H14F2N4O6
Molecular Weight420.33 g/mol
Exact Mass420.09
IUPAC Nameethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid
SMILESCCOC(=O)c1c[nH]n2cc(F)cc2c1=O.O=C(O)c1c[nH]n2cc(F)cc2c1=O
InChIInChI=1S/C10H9FN2O3.C8H5FN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14)
InChIKeyJTIFYRRIYGRWSD-UHFFFAOYSA-N
XLogP1.41
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-Oxo-1,4-dihydropyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 10374990
6-Fluoro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylic acid
CID 68290966
Ethyl 6-fluoro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68291620
Ethyl 4-hydroxy-6-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 177792593
Ethyl 4-oxo-1,4-dihydropyrrolo[1,2-B]pyridazine-3-carboxylate
CID 10104421
Ethyl 6-chloro-4-hydroxypyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68292572
ethane;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 123335200
Ethyl 6-bromo-4-hydroxy-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 146178316
ethyl 6-methyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 156887147
ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;methyl 1-amino-4-fluoropyrrole-2-carboxylate
CID 157808363
6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid;ethyl 6-chloro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 158839354
ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;1H-pyrrolo[1,2-b]pyridazin-4-one
CID 159083206

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The IUPAC name of ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid (CID 159437153) is ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The canonical SMILES for ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is CCOC(=O)c1c[nH]n2cc(F)cc2c1=O.O=C(O)c1c[nH]n2cc(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
The InChIKey is JTIFYRRIYGRWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O3.C8H5FN2O3/c1-2-16-10(15)7-4-12-13-5-6(11)3-8(13)9(7)14;9-4-1-6-7(12)5(8(13)14)2-10-11(6)3-4/h3-5,12H,2H2,1H3;1-3,10H,(H,13,14).
What are the key properties of ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid?
ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid has a molecular weight of 420.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate;6-fluoro-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylic acid is sourced from PubChem (CID 159437153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).