ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

C17H20Cl2N2O3 — CID 90461749

IUPACethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12
InChIInChI=1S/C17H20Cl2N2O3/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11/h8-11H,3-7H2,1-2H3
InChIKeyDQAVGJBZKQTBIQ-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.35
Rot. Bonds4

About ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 90461749) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID90461749
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Nameethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12
InChIInChI=1S/C17H20Cl2N2O3/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11/h8-11H,3-7H2,1-2H3
InChIKeyDQAVGJBZKQTBIQ-UHFFFAOYSA-N
XLogP4.35
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-5-(difluoromethyl)-1-(oxan-4-yl)pyrazole-4-carboxylate
CID 129248324
ethyl 5,7-dichloro-3-(oxan-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 162686090
ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
CID 129409435
ethyl 2-(3,5-dichloroanilino)-4-(oxan-4-ylamino)pyrimidine-5-carboxylate
CID 71553238
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
ethyl 6-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118646787
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
N-(2-chloro-5-methyl-4-pyridinyl)-N-(oxan-4-yl)propanamide
CID 166078736
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 5-amino-4-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134673659
ethyl 5-(oxan-4-yl)-1,2-oxazole-3-carboxylate
CID 154791593

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 90461749) is ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1c(Cl)c(C(C)C2CCOCC2)n2ncc(Cl)cc12.
What is the InChIKey of ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is DQAVGJBZKQTBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-3-24-17(22)14-13-8-12(18)9-20-21(13)16(15(14)19)10(2)11-4-6-23-7-5-11/h8-11H,3-7H2,1-2H3.
What are the key properties of ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dichloro-7-[1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 90461749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).