5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid

C12H11ClN2O4S — CID 165485639

IUPAC5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2ncc(C(=O)O)c2S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H11ClN2O4S/c1-2-8-3-5-9(6-4-8)15-11(20(13,18)19)10(7-14-15)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyLVMAAZYRXUYXNV-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.06
Rot. Bonds4

About 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid

5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid (PubChem CID 165485639) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid
PubChem CID165485639
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid
SMILESCCc1ccc(-n2ncc(C(=O)O)c2S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H11ClN2O4S/c1-2-8-3-5-9(6-4-8)15-11(20(13,18)19)10(7-14-15)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyLVMAAZYRXUYXNV-UHFFFAOYSA-N
XLogP2.06
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
CID 82361350
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
1-(4-carbamoylphenyl)-5-ethylpyrazole-4-carboxylic acid
CID 82361138
5-[(4-ethylphenyl)sulfonylamino]-1-methylpyrazole-4-carboxylic acid
CID 43361454
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82485002
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536
7-(4-ethylphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 135671376
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
5-(ethylsulfamoylamino)-1-phenylpyrazole-4-carboxylic acid
CID 114805350
1-(4-ethylphenyl)benzimidazole-4-carboxylic acid
CID 115542688
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597

Frequently Asked Questions

What is the IUPAC name of 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid (CID 165485639) is 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid is CCc1ccc(-n2ncc(C(=O)O)c2S(=O)(=O)Cl)cc1.
What is the InChIKey of 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is LVMAAZYRXUYXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-2-8-3-5-9(6-4-8)15-11(20(13,18)19)10(7-14-15)12(16)17/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid?
5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 314.75 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 165485639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).