2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid

C15H13N2O2S+ — CID 166436934

IUPAC2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid
SMILESC[n+]1c(C(=O)O)cc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C15H12N2O2S/c1-16-13(15(18)19)10-12(14-8-5-9-20-14)17(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1
InChIKeyUSEJEVDWRSLAHV-UHFFFAOYSA-O
MW285.35 g/mol
LogP2.73
Rot. Bonds3

About 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid

2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid (PubChem CID 166436934) has the molecular formula C15H13N2O2S+ and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid
PubChem CID166436934
Molecular FormulaC15H13N2O2S+
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Name2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid
SMILESC[n+]1c(C(=O)O)cc(-c2cccs2)n1-c1ccccc1
InChIInChI=1S/C15H12N2O2S/c1-16-13(15(18)19)10-12(14-8-5-9-20-14)17(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1
InChIKeyUSEJEVDWRSLAHV-UHFFFAOYSA-O
XLogP2.73
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-thiophen-2-ylindole-1-carboxylic acid
CID 135007701
4-methyl-6-thiophen-2-ylbenzene-1,3-dicarboxylic acid
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1-methyl-4-thiophen-2-ylpyrrole-2-carboxylic acid
CID 117001368
1-(2-hydroxyphenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82362023
2-[1-(3-methylphenyl)-5-thiophen-2-ylpyrrol-2-yl]acetic acid
CID 3584418
4-(4-thiophen-2-ylphenyl)benzoic acid
CID 53472759
1-(2-bromophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 43542791
1-phenyl-5-thiophen-2-yltriazole
CID 121010770
1-phenyl-5-thiophen-2-ylimidazole
CID 11413496
3-fluoro-1-(1-phenyl-5-thiophen-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carbonitrile
CID 146076048
[4-(1-aminoethyl)piperidin-1-yl]-(1-phenyl-5-thiophen-2-ylpyrazol-3-yl)methanone
CID 119519370
2-(1-methyl-6-oxo-4-thiophen-2-yl-2-pyridinyl)benzoic acid
CID 11358841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid?
The IUPAC name of 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid (CID 166436934) is 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid is C[n+]1c(C(=O)O)cc(-c2cccs2)n1-c1ccccc1.
What is the InChIKey of 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid?
The InChIKey is USEJEVDWRSLAHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12N2O2S/c1-16-13(15(18)19)10-12(14-8-5-9-20-14)17(16)11-6-3-2-4-7-11/h2-10H,1H3/p+1.
What are the key properties of 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid?
2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenyl-5-thiophen-2-ylpyrazol-2-ium-3-carboxylic acid is sourced from PubChem (CID 166436934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).