ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

C24H21FN2O3 — CID 67772187

IUPACethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(Cc3cccc(F)c3C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H21FN2O3/c1-3-30-24(29)19-13-26-27-14-18(12-17-10-7-11-20(25)15(17)2)21(22(27)23(19)28)16-8-5-4-6-9-16/h4-11,13-14,26H,3,12H2,1-2H3
InChIKeyMEVRRHCTGMRXJU-UHFFFAOYSA-N
MW404.44 g/mol
LogP4.51
Rot. Bonds5

About ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 67772187) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID67772187
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Nameethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1c[nH]n2cc(Cc3cccc(F)c3C)c(-c3ccccc3)c2c1=O
InChIInChI=1S/C24H21FN2O3/c1-3-30-24(29)19-13-26-27-14-18(12-17-10-7-11-20(25)15(17)2)21(22(27)23(19)28)16-8-5-4-6-9-16/h4-11,13-14,26H,3,12H2,1-2H3
InChIKeyMEVRRHCTGMRXJU-UHFFFAOYSA-N
XLogP4.51
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 67772187) is ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1c[nH]n2cc(Cc3cccc(F)c3C)c(-c3ccccc3)c2c1=O.
What is the InChIKey of ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is MEVRRHCTGMRXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-3-30-24(29)19-13-26-27-14-18(12-17-10-7-11-20(25)15(17)2)21(22(27)23(19)28)16-8-5-4-6-9-16/h4-11,13-14,26H,3,12H2,1-2H3.
What are the key properties of ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-fluoro-2-methylphenyl)methyl]-4-oxo-5-phenyl-1H-pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 67772187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).