[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

C23H23IN2O3 — CID 134842455

IUPAC[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3I)N12
InChIInChI=1S/C23H23IN2O3/c1-15-13-20(27)25-14-19(29-22(28)16-9-5-4-6-10-16)23(2,3)21(26(15)25)17-11-7-8-12-18(17)24/h4-12,14-15,21H,13H2,1-3H3/t15-,21+/m0/s1
InChIKeyCTFISUSRYVIUMH-YCRPNKLZSA-N
MW502.35 g/mol
LogP4.91
Rot. Bonds3

About [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate

[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 134842455) has the molecular formula C23H23IN2O3 and a molecular weight of 502.35 g/mol. Its IUPAC name is [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID134842455
Molecular FormulaC23H23IN2O3
Molecular Weight502.35 g/mol
Exact Mass502.08
IUPAC Name[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3I)N12
InChIInChI=1S/C23H23IN2O3/c1-15-13-20(27)25-14-19(29-22(28)16-9-5-4-6-10-16)23(2,3)21(26(15)25)17-11-7-8-12-18(17)24/h4-12,14-15,21H,13H2,1-3H3/t15-,21+/m0/s1
InChIKeyCTFISUSRYVIUMH-YCRPNKLZSA-N
XLogP4.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484654
[(3R,5R)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484656
[(2S,3S,5R)-2-benzamido-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484659
(2,2,6,6-Tetramethyl-1-oxo-5-phenyl-3,5-dihydropyrazolo[1,2-a]pyridazin-7-yl) benzoate
CID 101484661
[(3R,5S)-6,6-dimethyl-1-oxo-3,5-diphenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 134841849
gold(1+);[3-methyl-1-[(3R)-2-methylidene-5-oxo-3-phenylpyrazolidin-2-ium-1-yl]but-2-en-2-yl] benzoate
CID 134842456
methyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
CID 134925537
[(3S,5S)-3-tert-butyl-6,6-dimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 135062479
ethyl 4-[(7R)-3-oxo-7-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]benzoate
CID 12080130
[(3R,5R)-6,6-dimethyl-1-oxo-5-phenyl-3-[2-tri(propan-2-yl)silylethynyl]-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 44254013
[(3S,5R)-3,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484655
[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
CID 101484657

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 134842455) is [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is C[C@H]1CC(=O)N2C=C(OC(=O)c3ccccc3)C(C)(C)[C@@H](c3ccccc3I)N12.
What is the InChIKey of [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is CTFISUSRYVIUMH-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H23IN2O3/c1-15-13-20(27)25-14-19(29-22(28)16-9-5-4-6-10-16)23(2,3)21(26(15)25)17-11-7-8-12-18(17)24/h4-12,14-15,21H,13H2,1-3H3/t15-,21+/m0/s1.
What are the key properties of [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 502.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-(2-iodophenyl)-3,6,6-trimethyl-1-oxo-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 134842455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).