2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid

C12H20N2O4S — CID 106726393

IUPAC2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
SMILESCCCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C12H20N2O4S/c1-4-6-19(17,18)7-5-14-10(3)11(8-12(15)16)9(2)13-14/h4-8H2,1-3H3,(H,15,16)
InChIKeyUBOORPXLSFFQQW-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.95
Rot. Bonds7

About 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid

2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid (PubChem CID 106726393) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
PubChem CID106726393
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid
SMILESCCCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C
InChIInChI=1S/C12H20N2O4S/c1-4-6-19(17,18)7-5-14-10(3)11(8-12(15)16)9(2)13-14/h4-8H2,1-3H3,(H,15,16)
InChIKeyUBOORPXLSFFQQW-UHFFFAOYSA-N
XLogP0.95
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294812
2-(1-decyl-3,5-dimethylpyrazol-4-yl)acetic acid
CID 62222579
2-[1-[2-(dimethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294445
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720925
2-[1-(2-butoxyethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 54956296
N-[[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]methyl]-2-methoxyethanamine
CID 106717707
1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 43807968
2-[1-[2-(diethylamino)-2-oxoethyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294442
N-[2-[1-(2-ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79225448
2-[1-(2-imidazol-1-ylethyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294277
ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-N-ethylethanamine
CID 106730522

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid (CID 106726393) is 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid is CCCS(=O)(=O)CCn1nc(C)c(CC(=O)O)c1C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid?
The InChIKey is UBOORPXLSFFQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-6-19(17,18)7-5-14-10(3)11(8-12(15)16)9(2)13-14/h4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid?
2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 106726393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).