2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid

C12H21N3O5S — CID 43578716

IUPAC2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C12H21N3O5S/c1-8(2)15(5-6-16)21(19,20)12-9(3)13-14(10(12)4)7-11(17)18/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyXQCWAXOFLAUELO-UHFFFAOYSA-N
MW319.38 g/mol
LogP-0.02
Rot. Bonds7

About 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid

2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 43578716) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID43578716
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(CCO)C(C)C
InChIInChI=1S/C12H21N3O5S/c1-8(2)15(5-6-16)21(19,20)12-9(3)13-14(10(12)4)7-11(17)18/h8,16H,5-7H2,1-4H3,(H,17,18)
InChIKeyXQCWAXOFLAUELO-UHFFFAOYSA-N
XLogP-0.02
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[bis(2-hydroxyethyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60951084
2-[4-[1-methoxypropan-2-yl(methyl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 60952175
2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
2-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43714267
2-[3,5-dimethyl-4-(prop-2-enylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513628
2-[3,5-dimethyl-4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]acetic acid
CID 43513719
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 64974053
2-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 115454214
2-[3,5-dimethyl-4-(pyrrol-1-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 79089986
3-[3,5-dimethyl-4-[methyl(propyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 43513702
N-benzyl-2-[4-(dimethylsulfamoyl)-3,5-dimethylpyrazol-1-yl]-N-propan-2-ylacetamide
CID 8891296
2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 103460341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid (CID 43578716) is 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid is Cc1nn(CC(=O)O)c(C)c1S(=O)(=O)N(CCO)C(C)C.
What is the InChIKey of 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is XQCWAXOFLAUELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-8(2)15(5-6-16)21(19,20)12-9(3)13-14(10(12)4)7-11(17)18/h8,16H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 319.38 g/mol, XLogP of -0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 43578716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).