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

C12H13N3O6S — CID 19021966

IUPAC2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(N)c(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)9-6-11(16)15(14-9)7-3-4-8(13)10(5-7)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20)
InChIKeyRBCNYAMYXAYTHD-UHFFFAOYSA-N
MW327.32 g/mol
LogP0.17
Rot. Bonds4

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

2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 19021966) has the molecular formula C12H13N3O6S and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID19021966
Molecular FormulaC12H13N3O6S
Molecular Weight327.32 g/mol
Exact Mass327.05
IUPAC Name2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCCOC(=O)c1cc(=O)n(-c2ccc(N)c(S(=O)(=O)O)c2)[nH]1
InChIInChI=1S/C12H13N3O6S/c1-2-21-12(17)9-6-11(16)15(14-9)7-3-4-8(13)10(5-7)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20)
InChIKeyRBCNYAMYXAYTHD-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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 19021966) is 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is CCOC(=O)c1cc(=O)n(-c2ccc(N)c(S(=O)(=O)O)c2)[nH]1.
What is the InChIKey of 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is RBCNYAMYXAYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6S/c1-2-21-12(17)9-6-11(16)15(14-9)7-3-4-8(13)10(5-7)22(18,19)20/h3-6,14H,2,13H2,1H3,(H,18,19,20).
What are the key properties of 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
2-amino-5-(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 2-amino-5-(5-ethoxycarbonyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 19021966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).