4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

C13H13ClFN3O4S — CID 166369312

IUPAC4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCCc2cccc(Cl)c2F)c1C(=O)O
InChIInChI=1S/C13H13ClFN3O4S/c1-18-12(13(19)20)10(7-16-18)23(21,22)17-6-5-8-3-2-4-9(14)11(8)15/h2-4,7,17H,5-6H2,1H3,(H,19,20)
InChIKeyMTPLIZKPDNZWSE-UHFFFAOYSA-N
MW361.78 g/mol
LogP1.43
Rot. Bonds6

About 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid

4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 166369312) has the molecular formula C13H13ClFN3O4S and a molecular weight of 361.78 g/mol. Its IUPAC name is 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID166369312
Molecular FormulaC13H13ClFN3O4S
Molecular Weight361.78 g/mol
Exact Mass361.03
IUPAC Name4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)NCCc2cccc(Cl)c2F)c1C(=O)O
InChIInChI=1S/C13H13ClFN3O4S/c1-18-12(13(19)20)10(7-16-18)23(21,22)17-6-5-8-3-2-4-9(14)11(8)15/h2-4,7,17H,5-6H2,1H3,(H,19,20)
InChIKeyMTPLIZKPDNZWSE-UHFFFAOYSA-N
XLogP1.43
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid (CID 166369312) is 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)NCCc2cccc(Cl)c2F)c1C(=O)O.
What is the InChIKey of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MTPLIZKPDNZWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O4S/c1-18-12(13(19)20)10(7-16-18)23(21,22)17-6-5-8-3-2-4-9(14)11(8)15/h2-4,7,17H,5-6H2,1H3,(H,19,20).
What are the key properties of 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 361.78 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166369312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).