[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate

C23H22N4O5S — CID 137215872

IUPAC[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(Cn1ccnc1-c1[nH]ncc(=O)c1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O5S/c1-33(30,31)32-19(20(16-8-4-2-5-9-16)17-10-6-3-7-11-17)15-27-13-12-24-23(27)21-22(29)18(28)14-25-26-21/h2-14,19-20H,15H2,1H3,(H,25,29)(H,26,28)
InChIKeyPLWHEEWHIXTMQT-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.52
Rot. Bonds8

About [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate

[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate (PubChem CID 137215872) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate
PubChem CID137215872
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate
SMILESCS(=O)(=O)OC(Cn1ccnc1-c1[nH]ncc(=O)c1O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22N4O5S/c1-33(30,31)32-19(20(16-8-4-2-5-9-16)17-10-6-3-7-11-17)15-27-13-12-24-23(27)21-22(29)18(28)14-25-26-21/h2-14,19-20H,15H2,1H3,(H,25,29)(H,26,28)
InChIKeyPLWHEEWHIXTMQT-UHFFFAOYSA-N
XLogP2.52
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate?
The IUPAC name of [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate (CID 137215872) is [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate?
The canonical SMILES for [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate is CS(=O)(=O)OC(Cn1ccnc1-c1[nH]ncc(=O)c1O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate?
The InChIKey is PLWHEEWHIXTMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-33(30,31)32-19(20(16-8-4-2-5-9-16)17-10-6-3-7-11-17)15-27-13-12-24-23(27)21-22(29)18(28)14-25-26-21/h2-14,19-20H,15H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate?
[3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate has a molecular weight of 466.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-hydroxy-4-oxo-1H-pyridazin-6-yl)imidazol-1-yl]-1,1-diphenylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 137215872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).