2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid

C9H15N3O5S — CID 64974053

IUPAC2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCONS(=O)(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C9H15N3O5S/c1-4-17-11-18(15,16)9-6(2)10-12(7(9)3)5-8(13)14/h11H,4-5H2,1-3H3,(H,13,14)
InChIKeyPMAFRNWPJNCBJA-UHFFFAOYSA-N
MW277.30 g/mol
LogP-0.19
Rot. Bonds6

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

2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid (PubChem CID 64974053) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
PubChem CID64974053
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
SMILESCCONS(=O)(=O)c1c(C)nn(CC(=O)O)c1C
InChIInChI=1S/C9H15N3O5S/c1-4-17-11-18(15,16)9-6(2)10-12(7(9)3)5-8(13)14/h11H,4-5H2,1-3H3,(H,13,14)
InChIKeyPMAFRNWPJNCBJA-UHFFFAOYSA-N
XLogP-0.19
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-dimethyl-4-(propan-2-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 43513491
2-[3,5-dimethyl-4-(pyrrol-1-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 79089986
2-[4-(2,2-dimethylbutylsulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 103460341
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-[4-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 115454214
ethyl (2R)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylamino]-2-methylpropanoate
CID 96997249
2-[3,5-dimethyl-4-(oxolan-3-ylsulfamoyl)pyrazol-1-yl]acetic acid
CID 80717183
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-[4-[2-hydroxyethyl(propan-2-yl)sulfamoyl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 43578716
2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999

Frequently Asked Questions

What is the IUPAC name of 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid (CID 64974053) is 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid is CCONS(=O)(=O)c1c(C)nn(CC(=O)O)c1C.
What is the InChIKey of 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
The InChIKey is PMAFRNWPJNCBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S/c1-4-17-11-18(15,16)9-6(2)10-12(7(9)3)5-8(13)14/h11H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid?
2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid has a molecular weight of 277.30 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(ethoxysulfamoyl)-3,5-dimethylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 64974053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).