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

C11H11ClN2O4S — CID 23374005

IUPAC3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2c(C)cc(S(=O)(=O)O)cc2Cl)[nH]1
InChIInChI=1S/C11H11ClN2O4S/c1-6-3-8(19(16,17)18)5-9(12)11(6)14-10(15)4-7(2)13-14/h3-5,13H,1-2H3,(H,16,17,18)
InChIKeyADDLWFWQQZHALP-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.68
Rot. Bonds2

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

3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (PubChem CID 23374005) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
PubChem CID23374005
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
SMILESCc1cc(=O)n(-c2c(C)cc(S(=O)(=O)O)cc2Cl)[nH]1
InChIInChI=1S/C11H11ClN2O4S/c1-6-3-8(19(16,17)18)5-9(12)11(6)14-10(15)4-7(2)13-14/h3-5,13H,1-2H3,(H,16,17,18)
InChIKeyADDLWFWQQZHALP-UHFFFAOYSA-N
XLogP1.68
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.68
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 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The IUPAC name of 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid (CID 23374005) is 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is Cc1cc(=O)n(-c2c(C)cc(S(=O)(=O)O)cc2Cl)[nH]1.
What is the InChIKey of 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
The InChIKey is ADDLWFWQQZHALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c1-6-3-8(19(16,17)18)5-9(12)11(6)14-10(15)4-7(2)13-14/h3-5,13H,1-2H3,(H,16,17,18).
What are the key properties of 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid?
3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid has a molecular weight of 302.74 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid is sourced from PubChem (CID 23374005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).