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

C13H17N2O3+ — CID 921531

IUPACmethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1
InChIInChI=1S/C13H17N2O3/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/q+1
InChIKeyQMLCZZGLTMCTOV-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.36
Rot. Bonds3

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

methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate (PubChem CID 921531) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate
PubChem CID921531
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Namemethyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1
InChIInChI=1S/C13H17N2O3/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/q+1
InChIKeyQMLCZZGLTMCTOV-UHFFFAOYSA-N
XLogP1.36
TPSA48.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.36
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

Methyl 5-((4-chloro-1H-pyrazol-1-yl)methyl)furan-2-carboxylate
CID 914296
5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carbohydrazide
CID 914321
5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid methyl ester
CID 948805
5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
CID 658387
5-Pyrazol-1-ylmethyl-furan-2-carboxylic acid
CID 777837
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
n-(3-(3,5-Dimethyl-1h-pyrazol-1-yl)propyl)furan-2-carboxamide
CID 19293679
N-[3-(3,5-Dimethyl-1H-pyrazol-1-yl)propyl]-5-methyl-2-furancarboxamide
CID 25162249
methyl 5-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoate
CID 674802
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tert-butyl)-2-furamide
CID 3239894
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 831746
N-[2-(cyclohexen-1-yl)ethyl]-5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 660953

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate (CID 921531) is methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2c(C)cc(C)[n+]2C)o1.
What is the InChIKey of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate?
The InChIKey is QMLCZZGLTMCTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O3/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/q+1.
What are the key properties of methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate?
methyl 5-[(2,3,5-trimethylpyrazol-2-ium-1-yl)methyl]furan-2-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.36, 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 is sourced from PubChem (CID 921531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).