4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

C26H19Cl2F2N4O4+ — CID 174270230

IUPAC4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3[n+]([nH]c2=O)=CCC=3)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F2N4O4/c27-16-7-3-14(4-8-16)20-12-18(31-34(20)25(38)26(29,30)13-21(35)36)23-22(15-5-9-17(28)10-6-15)19-2-1-11-33(19)32-24(23)37/h2-11,20H,1,12-13H2,(H-,32,35,36,37)/p+1/t20-/m0/s1
InChIKeyRWTMFECRBNDDCK-FQEVSTJZSA-O
MW560.36 g/mol
LogP3.62
Rot. Bonds6

About 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid

4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (PubChem CID 174270230) has the molecular formula C26H19Cl2F2N4O4+ and a molecular weight of 560.36 g/mol. Its IUPAC name is 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
PubChem CID174270230
Molecular FormulaC26H19Cl2F2N4O4+
Molecular Weight560.36 g/mol
Exact Mass559.07
IUPAC Name4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
SMILESO=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3[n+]([nH]c2=O)=CCC=3)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2F2N4O4/c27-16-7-3-14(4-8-16)20-12-18(31-34(20)25(38)26(29,30)13-21(35)36)23-22(15-5-9-17(28)10-6-15)19-2-1-11-33(19)32-24(23)37/h2-11,20H,1,12-13H2,(H-,32,35,36,37)/p+1/t20-/m0/s1
InChIKeyRWTMFECRBNDDCK-FQEVSTJZSA-O
XLogP3.62
TPSA108.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The IUPAC name of 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid (CID 174270230) is 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is O=C(O)CC(F)(F)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3[n+]([nH]c2=O)=CCC=3)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
The InChIKey is RWTMFECRBNDDCK-FQEVSTJZSA-O. The full InChI is InChI=1S/C26H18Cl2F2N4O4/c27-16-7-3-14(4-8-16)20-12-18(31-34(20)25(38)26(29,30)13-21(35)36)23-22(15-5-9-17(28)10-6-15)19-2-1-11-33(19)32-24(23)37/h2-11,20H,1,12-13H2,(H-,32,35,36,37)/p+1/t20-/m0/s1.
What are the key properties of 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid?
4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid has a molecular weight of 560.36 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-2-oxo-1,6-dihydropyrrolo[1,2-b]pyridazin-8-ium-3-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 174270230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).