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

C17H22N2O4 — CID 90461327

IUPACethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(O)C2CCOCC2)n2ncccc12
InChIInChI=1S/C17H22N2O4/c1-3-23-16(20)13-11-15(19-14(13)5-4-8-18-19)17(2,21)12-6-9-22-10-7-12/h4-5,8,11-12,21H,3,6-7,9-10H2,1-2H3
InChIKeyBDBZKRKXHKVLFB-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.15
Rot. Bonds4

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

ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 90461327) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
PubChem CID90461327
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nameethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(O)C2CCOCC2)n2ncccc12
InChIInChI=1S/C17H22N2O4/c1-3-23-16(20)13-11-15(19-14(13)5-4-8-18-19)17(2,21)12-6-9-22-10-7-12/h4-5,8,11-12,21H,3,6-7,9-10H2,1-2H3
InChIKeyBDBZKRKXHKVLFB-UHFFFAOYSA-N
XLogP2.15
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The IUPAC name of ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate (CID 90461327) is ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The canonical SMILES for ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is CCOC(=O)c1cc(C(C)(O)C2CCOCC2)n2ncccc12.
What is the InChIKey of ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
The InChIKey is BDBZKRKXHKVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-23-16(20)13-11-15(19-14(13)5-4-8-18-19)17(2,21)12-6-9-22-10-7-12/h4-5,8,11-12,21H,3,6-7,9-10H2,1-2H3.
What are the key properties of ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate?
ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[1-hydroxy-1-(oxan-4-yl)ethyl]pyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 90461327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).