methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide

C13H17IN2O3 — CID 2925865

IUPACmethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide
SMILESCOC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1.[I-]
InChIInChI=1S/C13H17N2O3.HI/c1-9-7-10(2)15(14(9)3)8-11-5-6-12(18-11)13(16)17-4;/h5-7H,8H2,1-4H3;1H/q+1;/p-1
InChIKeyCLGAZQVFXZMUTK-UHFFFAOYSA-M
MW376.19 g/mol
LogP-1.64
Rot. Bonds3

About methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide

methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide (PubChem CID 2925865) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide.

Molecular Properties

Compound Namemethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide
PubChem CID2925865
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Namemethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide
SMILESCOC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1.[I-]
InChIInChI=1S/C13H17N2O3.HI/c1-9-7-10(2)15(14(9)3)8-11-5-6-12(18-11)13(16)17-4;/h5-7H,8H2,1-4H3;1H/q+1;/p-1
InChIKeyCLGAZQVFXZMUTK-UHFFFAOYSA-M
XLogP-1.64
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide?
The IUPAC name of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide (CID 2925865) is methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide.
What is the SMILES notation for methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide?
The canonical SMILES for methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide is COC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1.[I-].
What is the InChIKey of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide?
The InChIKey is CLGAZQVFXZMUTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N2O3.HI/c1-9-7-10(2)15(14(9)3)8-11-5-6-12(18-11)13(16)17-4;/h5-7H,8H2,1-4H3;1H/q+1;/p-1.
What are the key properties of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide?
methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide has a molecular weight of 376.19 g/mol, XLogP of -1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate iodide is sourced from PubChem (CID 2925865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).