4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid

C13H14N2O9S2 — CID 54354420

IUPAC4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid
SMILESCCOC(=O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C13H14N2O9S2/c1-2-24-13(17)10-6-12(16)15(14-10)7-8-3-4-9(25(18,19)20)5-11(8)26(21,22)23/h3-6,14H,2,7H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyUICJJNNHJNNVFA-UHFFFAOYSA-N
MW406.39 g/mol
LogP-0.11
Rot. Bonds6

About 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid

4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid (PubChem CID 54354420) has the molecular formula C13H14N2O9S2 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid
PubChem CID54354420
Molecular FormulaC13H14N2O9S2
Molecular Weight406.39 g/mol
Exact Mass406.01
IUPAC Name4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid
SMILESCCOC(=O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C13H14N2O9S2/c1-2-24-13(17)10-6-12(16)15(14-10)7-8-3-4-9(25(18,19)20)5-11(8)26(21,22)23/h3-6,14H,2,7H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyUICJJNNHJNNVFA-UHFFFAOYSA-N
XLogP-0.11
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxycarbonyl-1-(2-sulfobenzyl)-pyrazolin-5-one
CID 53910740
3-Carboxy-1-(2-sulfobenzyl)pyrazoline-5-one
CID 54065715
3-oxo-2-[2-(4-sulfophenyl)ethyl]-1H-pyrazole-5-carboxylic acid
CID 54193013
2-[(2,4-disulfophenyl)methyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 54377077
3-Carboxy-1-(4-Sulfobenzyl)pyrazoline-5-one
CID 54427297

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid (CID 54354420) is 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid is CCOC(=O)c1cc(=O)n(Cc2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid?
The InChIKey is UICJJNNHJNNVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O9S2/c1-2-24-13(17)10-6-12(16)15(14-10)7-8-3-4-9(25(18,19)20)5-11(8)26(21,22)23/h3-6,14H,2,7H2,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid?
4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid has a molecular weight of 406.39 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 54354420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).