ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate

C15H22N2O4 — CID 71129274

IUPACethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)C1=C(O)C2=CCCN2N(CCC(C)C)C1=O
InChIInChI=1S/C15H22N2O4/c1-4-21-15(20)12-13(18)11-6-5-8-16(11)17(14(12)19)9-7-10(2)3/h6,10,18H,4-5,7-9H2,1-3H3
InChIKeyZVBMSWZCKFIBTP-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.75
Rot. Bonds5

About ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 71129274) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID71129274
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)C1=C(O)C2=CCCN2N(CCC(C)C)C1=O
InChIInChI=1S/C15H22N2O4/c1-4-21-15(20)12-13(18)11-6-5-8-16(11)17(14(12)19)9-7-10(2)3/h6,10,18H,4-5,7-9H2,1-3H3
InChIKeyZVBMSWZCKFIBTP-UHFFFAOYSA-N
XLogP1.75
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate (CID 71129274) is ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)C1=C(O)C2=CCCN2N(CCC(C)C)C1=O.
What is the InChIKey of ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is ZVBMSWZCKFIBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-21-15(20)12-13(18)11-6-5-8-16(11)17(14(12)19)9-7-10(2)3/h6,10,18H,4-5,7-9H2,1-3H3.
What are the key properties of ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-(3-methylbutyl)-2-oxo-6,7-dihydropyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 71129274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).