2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate

C10H12Br2N2O6S — CID 121297628

IUPAC2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate
SMILESCc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1.O.O
InChIInChI=1S/C10H8Br2N2O4S.2H2O/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;;/h2-4,13H,1H3,(H,16,17,18);2*1H2
InChIKeyWTSMUBSAJCIZNU-UHFFFAOYSA-N
MW448.09 g/mol
LogP0.60
Rot. Bonds2

About 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate

2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate (PubChem CID 121297628) has the molecular formula C10H12Br2N2O6S and a molecular weight of 448.09 g/mol. Its IUPAC name is 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate.

Molecular Properties

Compound Name2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate
PubChem CID121297628
Molecular FormulaC10H12Br2N2O6S
Molecular Weight448.09 g/mol
Exact Mass445.88
IUPAC Name2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate
SMILESCc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1.O.O
InChIInChI=1S/C10H8Br2N2O4S.2H2O/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;;/h2-4,13H,1H3,(H,16,17,18);2*1H2
InChIKeyWTSMUBSAJCIZNU-UHFFFAOYSA-N
XLogP0.60
TPSA155.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.09
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate?
The IUPAC name of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate (CID 121297628) is 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate.
What is the SMILES notation for 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate?
The canonical SMILES for 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate is Cc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1.O.O.
What is the InChIKey of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate?
The InChIKey is WTSMUBSAJCIZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O4S.2H2O/c1-5-2-10(15)14(13-5)8-3-7(12)9(4-6(8)11)19(16,17)18;;/h2-4,13H,1H3,(H,16,17,18);2*1H2.
What are the key properties of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate?
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate has a molecular weight of 448.09 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid;dihydrate is sourced from PubChem (CID 121297628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).