2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid

C18H15ClN2O5S — CID 22696558

IUPAC2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
SMILESCc1ccc(-n2nc(C)cc2OS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H15ClN2O5S/c1-11-3-5-13(6-4-11)21-17(9-12(2)20-21)26-27(24,25)14-7-8-16(19)15(10-14)18(22)23/h3-10H,1-2H3,(H,22,23)
InChIKeyGOVWIQLEPGQXJL-UHFFFAOYSA-N
MW406.85 g/mol
LogP3.61
Rot. Bonds5

About 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid

2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid (PubChem CID 22696558) has the molecular formula C18H15ClN2O5S and a molecular weight of 406.85 g/mol. Its IUPAC name is 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
PubChem CID22696558
Molecular FormulaC18H15ClN2O5S
Molecular Weight406.85 g/mol
Exact Mass406.04
IUPAC Name2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid
SMILESCc1ccc(-n2nc(C)cc2OS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H15ClN2O5S/c1-11-3-5-13(6-4-11)21-17(9-12(2)20-21)26-27(24,25)14-7-8-16(19)15(10-14)18(22)23/h3-10H,1-2H3,(H,22,23)
InChIKeyGOVWIQLEPGQXJL-UHFFFAOYSA-N
XLogP3.61
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-(5-methyl-2-phenylpyrazol-3-yl)oxysulfonylbenzoic acid
CID 22696559
[5-methyl-2-(4-methylphenyl)pyrazol-3-yl] acetate
CID 7465311
2-(3,4-dichlorophenyl)-6-methyl-3-oxopyridazine-4-carboxylic acid
CID 97058328
[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl] 4-chloro-3-nitrobenzenesulfonate
CID 42727104
[1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] 4-tert-butylbenzenesulfonate
CID 3658647
[2-(4-chlorophenyl)-5-methylpyrazol-3-yl] acetate
CID 121015739
[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 42727157
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
5-[1-(3-carboxy-4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-2-chlorobenzoic acid
CID 50884407
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl] 2-chlorobenzoate
CID 42727573
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid (CID 22696558) is 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid is Cc1ccc(-n2nc(C)cc2OS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid?
The InChIKey is GOVWIQLEPGQXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5S/c1-11-3-5-13(6-4-11)21-17(9-12(2)20-21)26-27(24,25)14-7-8-16(19)15(10-14)18(22)23/h3-10H,1-2H3,(H,22,23).
What are the key properties of 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid?
2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid has a molecular weight of 406.85 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]oxysulfonylbenzoic acid is sourced from PubChem (CID 22696558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).