4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid

C6H7ClN2O4S — CID 62083207

IUPAC4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid
SMILESCCc1[nH]nc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C6H7ClN2O4S/c1-2-3-5(14(7,12)13)4(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeyAGSRTQCXUPGHOV-UHFFFAOYSA-N
MW238.65 g/mol
LogP0.60
Rot. Bonds3

About 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid

4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid (PubChem CID 62083207) has the molecular formula C6H7ClN2O4S and a molecular weight of 238.65 g/mol. Its IUPAC name is 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid
PubChem CID62083207
Molecular FormulaC6H7ClN2O4S
Molecular Weight238.65 g/mol
Exact Mass237.98
IUPAC Name4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid
SMILESCCc1[nH]nc(C(=O)O)c1S(=O)(=O)Cl
InChIInChI=1S/C6H7ClN2O4S/c1-2-3-5(14(7,12)13)4(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11)
InChIKeyAGSRTQCXUPGHOV-UHFFFAOYSA-N
XLogP0.60
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.65
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid (CID 62083207) is 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid is CCc1[nH]nc(C(=O)O)c1S(=O)(=O)Cl.
What is the InChIKey of 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is AGSRTQCXUPGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O4S/c1-2-3-5(14(7,12)13)4(6(10)11)9-8-3/h2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid?
4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 238.65 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 62083207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).