ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C20H19ClN4O5 — CID 157262995

IUPACethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1Cl
InChIInChI=1S/C10H9ClN2O2.C10H10N2O3/c1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13/h3-6H,2H2,1H3;3-6,11H,2H2,1H3
InChIKeyKEESIUVKEPNOLF-UHFFFAOYSA-N
MW430.85 g/mol
LogP2.97
Rot. Bonds4

About ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 157262995) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID157262995
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC Nameethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1Cl
InChIInChI=1S/C10H9ClN2O2.C10H10N2O3/c1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13/h3-6H,2H2,1H3;3-6,11H,2H2,1H3
InChIKeyKEESIUVKEPNOLF-UHFFFAOYSA-N
XLogP2.97
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-B]pyridazine-5-carboxylate
CID 4151545
Ethyl 5-chloro-2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 67921020
Ethyl 4-chloro-6-(trifluoromethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 156887049
Benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
CID 156887071
Ethyl 4-chloro-6-fluoropyrrolo[1,2-B]pyridazine-3-carboxylate
CID 71742470
Ethyl 4-chloro-5-methylpyrrolo[1,2-b]pyridazine-6-carboxylate
CID 58859633
Ethyl 4-chloropyrrolo[1,2-B]pyridazine-3-carboxylate
CID 67965620
Ethyl 3-carbamoyl-4-chloropyrrolo[1,2-b]pyridazine-6-carboxylate
CID 68290691
Methyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate
CID 68349273
Ethyl 4-(2-chlorophenyl)-2-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 69309256
Ethyl 4-(2-chloro-4-pyridinyl)-7-ethyl-2-methylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 87581171
Ethyl 6-chloro-7-(1-(piperidin-4-yl)ethyl)pyrrolo[1,2-b]pyridazine-5-carboxylate
CID 90461897

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 157262995) is ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c[nH]n2cccc2c1=O.CCOC(=O)c1cnn2cccc2c1Cl.
What is the InChIKey of ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is KEESIUVKEPNOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2.C10H10N2O3/c1-2-15-10(14)7-6-12-13-5-3-4-8(13)9(7)11;1-2-15-10(14)7-6-11-12-5-3-4-8(12)9(7)13/h3-6H,2H2,1H3;3-6,11H,2H2,1H3.
What are the key properties of ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 430.85 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloropyrrolo[1,2-b]pyridazine-3-carboxylate;ethyl 4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 157262995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).