5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

C12H13N3O6S — CID 19090338

IUPAC5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20)
InChIKeyZDLPKSABWIREPA-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.17
Rot. Bonds4

About 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 19090338) has the molecular formula C12H13N3O6S and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID19090338
Molecular FormulaC12H13N3O6S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20)
InChIKeyZDLPKSABWIREPA-UHFFFAOYSA-N
XLogP0.17
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 23373996
2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19021966
5-amino-2-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 139614444
ethyl 2-(2-chloro-3-pyridinyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 86631717
ethyl 2-(3,4-dichlorophenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 23330093
ethyl 2-(4-benzylphenyl)-3-oxo-1H-pyrazole-5-carboxylate
CID 139483807
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
acetic acid;ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 90856246
4-(3-oxo-5-pentyl-1H-pyrazol-2-yl)benzene-1,3-disulfonic acid
CID 22755175
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
CID 2328106
2-(4-amino-7-sulfonaphthalen-1-yl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 54202674
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 19090338) is 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is CCOC(=O)c1cc(=O)n(-c2ccc(N)cc2S(=O)(=O)O)[nH]1.
What is the InChIKey of 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is ZDLPKSABWIREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S/c1-2-21-12(17)8-6-11(16)15(14-8)9-4-3-7(13)5-10(9)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20).
What are the key properties of 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 327.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 19090338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).