5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride

C23H25ClN2O2 — CID 10408473

IUPAC5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCCn1cc(C)c[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C23H25N2O2.ClH/c1-3-24-15-18(2)16-25(24)17-21-14-23(22(26)27-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,15-16,21H,3,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyVYOICZFNKMILJW-UHFFFAOYSA-M
MW396.92 g/mol
LogP0.41
Rot. Bonds5

About 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride

5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (PubChem CID 10408473) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.

Molecular Properties

Compound Name5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
PubChem CID10408473
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCCn1cc(C)c[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C23H25N2O2.ClH/c1-3-24-15-18(2)16-25(24)17-21-14-23(22(26)27-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,15-16,21H,3,14,17H2,1-2H3;1H/q+1;/p-1
InChIKeyVYOICZFNKMILJW-UHFFFAOYSA-M
XLogP0.41
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride 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 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The IUPAC name of 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (CID 10408473) is 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.
What is the SMILES notation for 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The canonical SMILES for 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is CCn1cc(C)c[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-].
What is the InChIKey of 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The InChIKey is VYOICZFNKMILJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2O2.ClH/c1-3-24-15-18(2)16-25(24)17-21-14-23(22(26)27-21,19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,15-16,21H,3,14,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride has a molecular weight of 396.92 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-4-methylpyrazol-1-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is sourced from PubChem (CID 10408473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).