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

C10H8Br2N2O4S — CID 121297629

IUPAC2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1
InChIInChI=1S/C10H8Br2N2O4S/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)
InChIKeyGRVJXLBDPGMAHS-UHFFFAOYSA-N
MW412.06 g/mol
LogP2.25
Rot. Bonds2

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

2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 121297629) has the molecular formula C10H8Br2N2O4S and a molecular weight of 412.06 g/mol. Its IUPAC name is 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID121297629
Molecular FormulaC10H8Br2N2O4S
Molecular Weight412.06 g/mol
Exact Mass409.86
IUPAC Name2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1
InChIInChI=1S/C10H8Br2N2O4S/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)
InChIKeyGRVJXLBDPGMAHS-UHFFFAOYSA-N
XLogP2.25
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 52.25
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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Related Compounds

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)pyridine-3-sulfonic acid
CID 87143331
3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
4-(5-methyl-3-oxo-1H-pyrazol-2-yl)-3-sulfobenzoic acid
CID 21407676
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
CID 2328106
6-(5-methyl-3-oxo-1H-pyrazol-2-yl)naphthalene-1,3-disulfonic acid
CID 18972255
5-(5-methyl-3-oxo-1H-pyrazol-2-yl)-2-phenoxybenzenesulfonic acid
CID 54405236
2-(3-amino-4-bromophenyl)-5-methyl-1H-pyrazol-3-one
CID 82379581
2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 139635487
2-(5-bromofuran-2-yl)-5-methyl-1H-pyrazol-3-one
CID 98771391
2-(4-fluoro-2-methylphenyl)-5-methyl-1H-pyrazol-3-one
CID 66020503
CID 131880702
CID 131880702

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 121297629) is 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)n(-c2cc(Br)c(S(=O)(=O)O)cc2Br)[nH]1.
What is the InChIKey of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is GRVJXLBDPGMAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br2N2O4S/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).
What are the key properties of 2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
2,5-dibromo-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 412.06 g/mol, XLogP of 2.25, 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 is sourced from PubChem (CID 121297629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).