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

C23H24N2O3 — CID 101484657

IUPAC[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@@H]1CN2[C@H](c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O
InChIInChI=1S/C23H24N2O3/c1-16-14-24-20(17-10-6-4-7-11-17)23(2,3)19(15-25(24)21(16)26)28-22(27)18-12-8-5-9-13-18/h4-13,15-16,20H,14H2,1-3H3/t16-,20-/m1/s1
InChIKeyRQSVLKSLDUKHGX-OXQOHEQNSA-N
MW376.46 g/mol
LogP4.16
Rot. Bonds3

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

[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (PubChem CID 101484657) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.

Molecular Properties

Compound Name[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
PubChem CID101484657
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate
SMILESC[C@@H]1CN2[C@H](c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O
InChIInChI=1S/C23H24N2O3/c1-16-14-24-20(17-10-6-4-7-11-17)23(2,3)19(15-25(24)21(16)26)28-22(27)18-12-8-5-9-13-18/h4-13,15-16,20H,14H2,1-3H3/t16-,20-/m1/s1
InChIKeyRQSVLKSLDUKHGX-OXQOHEQNSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The IUPAC name of [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate (CID 101484657) is [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate.
What is the SMILES notation for [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The canonical SMILES for [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is C[C@@H]1CN2[C@H](c3ccccc3)C(C)(C)C(OC(=O)c3ccccc3)=CN2C1=O.
What is the InChIKey of [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
The InChIKey is RQSVLKSLDUKHGX-OXQOHEQNSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16-14-24-20(17-10-6-4-7-11-17)23(2,3)19(15-25(24)21(16)26)28-22(27)18-12-8-5-9-13-18/h4-13,15-16,20H,14H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate?
[(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2,6,6-trimethyl-1-oxo-5-phenyl-3,5-dihydro-2H-pyrazolo[1,2-a]pyridazin-7-yl] benzoate is sourced from PubChem (CID 101484657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).