5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid

C17H22N2O4S — CID 66958371

IUPAC5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid
SMILESCCCCn1nc(C(=O)O)cc1C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-3-5-11-19-15(12-14(18-19)17(20)21)16(4-2)24(22,23)13-9-7-6-8-10-13/h6-10,12,16H,3-5,11H2,1-2H3,(H,20,21)
InChIKeyGYIWDQGIDUIQTP-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.31
Rot. Bonds8

About 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid

5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid (PubChem CID 66958371) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid
PubChem CID66958371
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid
SMILESCCCCn1nc(C(=O)O)cc1C(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H22N2O4S/c1-3-5-11-19-15(12-14(18-19)17(20)21)16(4-2)24(22,23)13-9-7-6-8-10-13/h6-10,12,16H,3-5,11H2,1-2H3,(H,20,21)
InChIKeyGYIWDQGIDUIQTP-UHFFFAOYSA-N
XLogP3.31
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid (CID 66958371) is 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid is CCCCn1nc(C(=O)O)cc1C(CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid?
The InChIKey is GYIWDQGIDUIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-3-5-11-19-15(12-14(18-19)17(20)21)16(4-2)24(22,23)13-9-7-6-8-10-13/h6-10,12,16H,3-5,11H2,1-2H3,(H,20,21).
What are the key properties of 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid?
5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid has a molecular weight of 350.44 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)propyl]-1-butylpyrazole-3-carboxylic acid is sourced from PubChem (CID 66958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).