4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid

C12H20N2O5S — CID 175432166

IUPAC4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid
SMILESCC(C)(CCC(=O)O)Cn1cc(COS(C)(=O)=O)cn1
InChIInChI=1S/C12H20N2O5S/c1-12(2,5-4-11(15)16)9-14-7-10(6-13-14)8-19-20(3,17)18/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyGZSUDHHHZPEKDS-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.25
Rot. Bonds8

About 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid

4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid (PubChem CID 175432166) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid
PubChem CID175432166
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid
SMILESCC(C)(CCC(=O)O)Cn1cc(COS(C)(=O)=O)cn1
InChIInChI=1S/C12H20N2O5S/c1-12(2,5-4-11(15)16)9-14-7-10(6-13-14)8-19-20(3,17)18/h6-7H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyGZSUDHHHZPEKDS-UHFFFAOYSA-N
XLogP1.25
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid?
The IUPAC name of 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid (CID 175432166) is 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid is CC(C)(CCC(=O)O)Cn1cc(COS(C)(=O)=O)cn1.
What is the InChIKey of 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid?
The InChIKey is GZSUDHHHZPEKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-12(2,5-4-11(15)16)9-14-7-10(6-13-14)8-19-20(3,17)18/h6-7H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid?
4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid has a molecular weight of 304.37 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid is sourced from PubChem (CID 175432166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).