ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate

C14H18N2O6S — CID 10882427

IUPACethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
SMILESCCOC(=O)c1cc(C)n(-c2ccccc2)[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C14H17N2O2.H2O4S/c1-4-18-14(17)13-10-11(2)16(15(13)3)12-8-6-5-7-9-12;1-5(2,3)4/h5-10H,4H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZMUKCUXMNZEHGS-UHFFFAOYSA-M
MW342.37 g/mol
LogP0.79
Rot. Bonds3

About ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate

ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate (PubChem CID 10882427) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
PubChem CID10882427
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Nameethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
SMILESCCOC(=O)c1cc(C)n(-c2ccccc2)[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C14H17N2O2.H2O4S/c1-4-18-14(17)13-10-11(2)16(15(13)3)12-8-6-5-7-9-12;1-5(2,3)4/h5-10H,4H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZMUKCUXMNZEHGS-UHFFFAOYSA-M
XLogP0.79
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,5-dimethyl-2-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate
CID 11110636
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 5-methyl-1-phenylpyrrole-3-carboxylate
CID 86012716
ethyl 1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-2,5-dimethylpyrazol-2-ium-3-carboxylate;yttrium
CID 159562779
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
ethyl 4,5-dioxo-1-phenylpyrazole-3-carboxylate
CID 23446953
ethyl benzoate;sulfuryl dichloride
CID 159512060
ethyl 1-methylquinolin-1-ium-2-carboxylate bromide
CID 44887632
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
CID 158970570
CID 158970570
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate?
The IUPAC name of ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate (CID 10882427) is ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate?
The canonical SMILES for ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate is CCOC(=O)c1cc(C)n(-c2ccccc2)[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate?
The InChIKey is ZMUKCUXMNZEHGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2O2.H2O4S/c1-4-18-14(17)13-10-11(2)16(15(13)3)12-8-6-5-7-9-12;1-5(2,3)4/h5-10H,4H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate?
ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate has a molecular weight of 342.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-phenylpyrazol-2-ium-3-carboxylate;hydrogen sulfate is sourced from PubChem (CID 10882427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).