3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

C13H12N2O4 — CID 117404379

IUPAC3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C13H12N2O4/c1-6-3-8(12(16)17)4-9(7(6)2)10-5-11(13(18)19)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyLTXHFMQJRRNLEG-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.09
Rot. Bonds3

About 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117404379) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117404379
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCc1cc(C(=O)O)cc(-c2cc(C(=O)O)[nH]n2)c1C
InChIInChI=1S/C13H12N2O4/c1-6-3-8(12(16)17)4-9(7(6)2)10-5-11(13(18)19)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyLTXHFMQJRRNLEG-UHFFFAOYSA-N
XLogP2.09
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336053
3-(3-chloro-2-hydroxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136991923
3-(4-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 137013113
3-(5-methyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 83395844
3-(2-fluoro-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 83395825
3-(4-tert-butyl-5-hydroxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117438355
3-(2,5-dimethylfuran-3-yl)-1H-pyrazole-5-carboxylic acid
CID 64592995
3-(3-bromo-2-hydroxy-5,6-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 136928659
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethylbenzoic acid
CID 117336048
3-(2-chloro-3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117384630
3-(4-tert-butyl-5-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117465866
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070

Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117404379) is 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is Cc1cc(C(=O)O)cc(-c2cc(C(=O)O)[nH]n2)c1C.
What is the InChIKey of 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LTXHFMQJRRNLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-6-3-8(12(16)17)4-9(7(6)2)10-5-11(13(18)19)15-14-10/h3-5H,1-2H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxy-2,3-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117404379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).