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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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).