methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate

C16H18N3O2+ — CID 123467016

IUPACmethyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate
SMILESCCc1cc(-c2cccc(C#N)c2)[n+](C)n1CC(=O)OC
InChIInChI=1S/C16H18N3O2/c1-4-14-9-15(13-7-5-6-12(8-13)10-17)18(2)19(14)11-16(20)21-3/h5-9H,4,11H2,1-3H3/q+1
InChIKeyRZMUSXWGUTXWCM-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.59
Rot. Bonds4

About methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate

methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate (PubChem CID 123467016) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate
PubChem CID123467016
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Namemethyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate
SMILESCCc1cc(-c2cccc(C#N)c2)[n+](C)n1CC(=O)OC
InChIInChI=1S/C16H18N3O2/c1-4-14-9-15(13-7-5-6-12(8-13)10-17)18(2)19(14)11-16(20)21-3/h5-9H,4,11H2,1-3H3/q+1
InChIKeyRZMUSXWGUTXWCM-UHFFFAOYSA-N
XLogP1.59
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-(3-cyanophenyl)sulfanylpropanoate
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methyl 4-[(3-cyanophenyl)-methylsulfamoyl]butanoate
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3-(3-cyanophenyl)-5-methoxycarbonylbenzoic acid
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CID 63991922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate?
The IUPAC name of methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate (CID 123467016) is methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate is CCc1cc(-c2cccc(C#N)c2)[n+](C)n1CC(=O)OC.
What is the InChIKey of methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate?
The InChIKey is RZMUSXWGUTXWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N3O2/c1-4-14-9-15(13-7-5-6-12(8-13)10-17)18(2)19(14)11-16(20)21-3/h5-9H,4,11H2,1-3H3/q+1.
What are the key properties of methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate?
methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate has a molecular weight of 284.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-cyanophenyl)-5-ethyl-2-methylpyrazol-2-ium-1-yl]acetate is sourced from PubChem (CID 123467016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).