1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid

C9H10N2O6 — CID 58646658

IUPAC1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)n(CC(=O)O)n1
InChIInChI=1S/C9H10N2O6/c1-2-17-9(16)5-3-6(8(14)15)11(10-5)4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyZVHNHJUAJGWHBD-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.16
Rot. Bonds5

About 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid

1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid (PubChem CID 58646658) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
PubChem CID58646658
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(C(=O)O)n(CC(=O)O)n1
InChIInChI=1S/C9H10N2O6/c1-2-17-9(16)5-3-6(8(14)15)11(10-5)4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H,14,15)
InChIKeyZVHNHJUAJGWHBD-UHFFFAOYSA-N
XLogP-0.16
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylate
CID 75526827
diethyl 1-cyclopentylpyrazole-3,5-dicarboxylate
CID 125461582
ethyl 5-(2,2-dimethylpropoxy)-1-(2-ethoxy-2-oxoethyl)pyrazole-3-carboxylate
CID 21062968
ethyl 1-phenacyl-5-phenylpyrazole-3-carboxylate
CID 50905140
diethyl 1-[3-[3-ethoxycarbonyl-5-[2-(2-methoxyethoxy)ethoxycarbonyl]pyrazol-1-yl]propyl]pyrazole-3,5-dicarboxylate
CID 15759448
diethyl 1-[[2-(methoxymethyl)phenyl]methyl]pyrazole-3,5-dicarboxylate
CID 167760051
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
CID 117215565
ethyl 5-fluoro-1-methylpyrazole-3-carboxylate
CID 155722987
2-(4-ethoxycarbonyl-5-methyltriazol-1-yl)acetic acid
CID 82222614
5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylic acid;1-benzyl-1-ethylhydrazine;3-ethoxycarbonyl-1-ethylpyrazole-5-carboxylic acid;ethyl 5-[[benzyl(ethyl)amino]carbamoyl]-1-ethylpyrazole-3-carboxylate;methane
CID 160553975
ethyl 6,7-dimethyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137004177

Frequently Asked Questions

What is the IUPAC name of 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The IUPAC name of 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid (CID 58646658) is 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The canonical SMILES for 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid is CCOC(=O)c1cc(C(=O)O)n(CC(=O)O)n1.
What is the InChIKey of 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
The InChIKey is ZVHNHJUAJGWHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-2-17-9(16)5-3-6(8(14)15)11(10-5)4-7(12)13/h3H,2,4H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid?
1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid has a molecular weight of 242.19 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carboxymethyl)-3-ethoxycarbonylpyrazole-5-carboxylic acid is sourced from PubChem (CID 58646658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).