methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C17H18F2N2O4 — CID 90433586

IUPACmethyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)C2(C)CCCN2N(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C17H18F2N2O4/c1-17-7-4-8-21(17)20(9-10-5-3-6-11(18)13(10)19)15(23)12(14(17)22)16(24)25-2/h3,5-6,22H,4,7-9H2,1-2H3
InChIKeyCHURYVHYVNWEMJ-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.06
Rot. Bonds3

About methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate

methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 90433586) has the molecular formula C17H18F2N2O4 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID90433586
Molecular FormulaC17H18F2N2O4
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Namemethyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCOC(=O)C1=C(O)C2(C)CCCN2N(Cc2cccc(F)c2F)C1=O
InChIInChI=1S/C17H18F2N2O4/c1-17-7-4-8-21(17)20(9-10-5-3-6-11(18)13(10)19)15(23)12(14(17)22)16(24)25-2/h3,5-6,22H,4,7-9H2,1-2H3
InChIKeyCHURYVHYVNWEMJ-UHFFFAOYSA-N
XLogP2.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.06
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 methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 90433586) is methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is COC(=O)C1=C(O)C2(C)CCCN2N(Cc2cccc(F)c2F)C1=O.
What is the InChIKey of methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is CHURYVHYVNWEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O4/c1-17-7-4-8-21(17)20(9-10-5-3-6-11(18)13(10)19)15(23)12(14(17)22)16(24)25-2/h3,5-6,22H,4,7-9H2,1-2H3.
What are the key properties of methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,3-difluorophenyl)methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 90433586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).