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

C22H23ClN2O2 — CID 10362511

IUPAC5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCCn1ccc[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C22H23N2O2.ClH/c1-2-23-14-9-15-24(23)17-20-16-22(21(25)26-20,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-15,20H,2,16-17H2,1H3;1H/q+1;/p-1
InChIKeyXNSADHDUERANJX-UHFFFAOYSA-M
MW382.89 g/mol
LogP0.10
Rot. Bonds5

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

5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride (PubChem CID 10362511) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride.

Molecular Properties

Compound Name5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride
PubChem CID10362511
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESCCn1ccc[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C22H23N2O2.ClH/c1-2-23-14-9-15-24(23)17-20-16-22(21(25)26-20,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-15,20H,2,16-17H2,1H3;1H/q+1;/p-1
InChIKeyXNSADHDUERANJX-UHFFFAOYSA-M
XLogP0.10
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 50.10
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-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The IUPAC name of 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride (CID 10362511) is 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride.
What is the SMILES notation for 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The canonical SMILES for 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride is CCn1ccc[n+]1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-].
What is the InChIKey of 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The InChIKey is XNSADHDUERANJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O2.ClH/c1-2-23-14-9-15-24(23)17-20-16-22(21(25)26-20,18-10-5-3-6-11-18)19-12-7-4-8-13-19;/h3-15,20H,2,16-17H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride has a molecular weight of 382.89 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrazol-2-ium-2-yl)methyl]-3,3-diphenyloxolan-2-one chloride is sourced from PubChem (CID 10362511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).