4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid

C8H11ClN2O4S — CID 98463951

IUPAC4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H11ClN2O4S/c1-3-4-11-5(2)7(16(9,14)15)6(10-11)8(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyZZLQRCJVDOGPAO-UHFFFAOYSA-N
MW266.71 g/mol
LogP1.23
Rot. Bonds4

About 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid

4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid (PubChem CID 98463951) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid
PubChem CID98463951
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid
SMILESCCCn1nc(C(=O)O)c(S(=O)(=O)Cl)c1C
InChIInChI=1S/C8H11ClN2O4S/c1-3-4-11-5(2)7(16(9,14)15)6(10-11)8(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKeyZZLQRCJVDOGPAO-UHFFFAOYSA-N
XLogP1.23
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid?
The IUPAC name of 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid (CID 98463951) is 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid is CCCn1nc(C(=O)O)c(S(=O)(=O)Cl)c1C.
What is the InChIKey of 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid?
The InChIKey is ZZLQRCJVDOGPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S/c1-3-4-11-5(2)7(16(9,14)15)6(10-11)8(12)13/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid?
4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid has a molecular weight of 266.71 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorosulfonyl-5-methyl-1-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 98463951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).