(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate

C19H25N2O2+ — CID 155100450

IUPAC(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C19H25N2O2/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3/q+1
InChIKeyGGPQXZDJDPUBMX-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.50
Rot. Bonds4

About (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate

(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate (PubChem CID 155100450) has the molecular formula C19H25N2O2+ and a molecular weight of 313.42 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate
PubChem CID155100450
Molecular FormulaC19H25N2O2+
Molecular Weight313.42 g/mol
Exact Mass313.19
IUPAC Name(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate
SMILESCc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C19H25N2O2/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3/q+1
InChIKeyGGPQXZDJDPUBMX-UHFFFAOYSA-N
XLogP3.50
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate?
The IUPAC name of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate (CID 155100450) is (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate.
What is the SMILES notation for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate?
The canonical SMILES for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate is Cc1cccc(C)c1OC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate?
The InChIKey is GGPQXZDJDPUBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N2O2/c1-15-8-6-9-16(2)19(15)23-18(22)14-20-12-7-13-21(20)17-10-4-3-5-11-17/h6-9,12-13,17H,3-5,10-11,14H2,1-2H3/q+1.
What are the key properties of (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate?
(2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate has a molecular weight of 313.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 2-(1-cyclohexylpyrazol-2-ium-2-yl)acetate is sourced from PubChem (CID 155100450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).