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

C22H23ClN2O2 — CID 10339897

IUPAC5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCc1cn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1.[Cl-]
InChIInChI=1S/C22H23N2O2.ClH/c1-17-14-23(2)24(15-17)16-20-13-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14-15,20H,13,16H2,1-2H3;1H/q+1;/p-1
InChIKeyCEJOXEMOYBSNKF-UHFFFAOYSA-M
MW382.89 g/mol
LogP-0.07
Rot. Bonds4

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

5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (PubChem CID 10339897) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.

Molecular Properties

Compound Name5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
PubChem CID10339897
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCc1cn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1.[Cl-]
InChIInChI=1S/C22H23N2O2.ClH/c1-17-14-23(2)24(15-17)16-20-13-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14-15,20H,13,16H2,1-2H3;1H/q+1;/p-1
InChIKeyCEJOXEMOYBSNKF-UHFFFAOYSA-M
XLogP-0.07
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The IUPAC name of 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (CID 10339897) is 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.
What is the SMILES notation for 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The canonical SMILES for 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is Cc1cn(CC2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1.[Cl-].
What is the InChIKey of 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The InChIKey is CEJOXEMOYBSNKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O2.ClH/c1-17-14-23(2)24(15-17)16-20-13-22(21(25)26-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19;/h3-12,14-15,20H,13,16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride has a molecular weight of 382.89 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is sourced from PubChem (CID 10339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).