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

C21H21ClN2O2 — CID 10406759

IUPAC5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESC[n+]1cccn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C21H21N2O2.ClH/c1-22-13-8-14-23(22)16-19-15-21(20(24)25-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-14,19H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyHHPZPKYWDYUSNZ-UHFFFAOYSA-M
MW368.86 g/mol
LogP-0.38
Rot. Bonds4

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

5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (PubChem CID 10406759) has the molecular formula C21H21ClN2O2 and a molecular weight of 368.86 g/mol. Its IUPAC name is 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.

Molecular Properties

Compound Name5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
PubChem CID10406759
Molecular FormulaC21H21ClN2O2
Molecular Weight368.86 g/mol
Exact Mass368.13
IUPAC Name5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride
SMILESC[n+]1cccn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-]
InChIInChI=1S/C21H21N2O2.ClH/c1-22-13-8-14-23(22)16-19-15-21(20(24)25-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-14,19H,15-16H2,1H3;1H/q+1;/p-1
InChIKeyHHPZPKYWDYUSNZ-UHFFFAOYSA-M
XLogP-0.38
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 5-0.38
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-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The IUPAC name of 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride (CID 10406759) is 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride.
What is the SMILES notation for 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The canonical SMILES for 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is C[n+]1cccn1CC1CC(c2ccccc2)(c2ccccc2)C(=O)O1.[Cl-].
What is the InChIKey of 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
The InChIKey is HHPZPKYWDYUSNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O2.ClH/c1-22-13-8-14-23(22)16-19-15-21(20(24)25-19,17-9-4-2-5-10-17)18-11-6-3-7-12-18;/h2-14,19H,15-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride?
5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride has a molecular weight of 368.86 g/mol, XLogP of -0.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpyrazol-2-ium-1-yl)methyl]-3,3-diphenyloxolan-2-one chloride is sourced from PubChem (CID 10406759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).