3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

C11H13N3O4S — CID 19834435

IUPAC3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cc(S(=O)(=O)O)cc(N)c2C)[nH]1
InChIInChI=1S/C11H13N3O4S/c1-6-3-11(15)14(13-6)10-5-8(19(16,17)18)4-9(12)7(10)2/h3-5,13H,12H2,1-2H3,(H,16,17,18)
InChIKeyUIRBDVPNGUPUJC-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.61
Rot. Bonds2

About 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid

3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 19834435) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID19834435
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cc(S(=O)(=O)O)cc(N)c2C)[nH]1
InChIInChI=1S/C11H13N3O4S/c1-6-3-11(15)14(13-6)10-5-8(19(16,17)18)4-9(12)7(10)2/h3-5,13H,12H2,1-2H3,(H,16,17,18)
InChIKeyUIRBDVPNGUPUJC-UHFFFAOYSA-N
XLogP0.61
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 19834435) is 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)n(-c2cc(S(=O)(=O)O)cc(N)c2C)[nH]1.
What is the InChIKey of 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is UIRBDVPNGUPUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-6-3-11(15)14(13-6)10-5-8(19(16,17)18)4-9(12)7(10)2/h3-5,13H,12H2,1-2H3,(H,16,17,18).
What are the key properties of 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 283.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 19834435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).