5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid

C7H10N2O4S — CID 58810610

IUPAC5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H10N2O4S/c1-2-14(12,13)4-5-3-6(7(10)11)9-8-5/h3H,2,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyGESJCXXVRBTFJN-UHFFFAOYSA-N
MW218.23 g/mol
LogP0.04
Rot. Bonds4

About 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid

5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid (PubChem CID 58810610) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid
PubChem CID58810610
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid
SMILESCCS(=O)(=O)Cc1cc(C(=O)O)n[nH]1
InChIInChI=1S/C7H10N2O4S/c1-2-14(12,13)4-5-3-6(7(10)11)9-8-5/h3H,2,4H2,1H3,(H,8,9)(H,10,11)
InChIKeyGESJCXXVRBTFJN-UHFFFAOYSA-N
XLogP0.04
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid (CID 58810610) is 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid is CCS(=O)(=O)Cc1cc(C(=O)O)n[nH]1.
What is the InChIKey of 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid?
The InChIKey is GESJCXXVRBTFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-2-14(12,13)4-5-3-6(7(10)11)9-8-5/h3H,2,4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid?
5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid has a molecular weight of 218.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 58810610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).