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

C9H14N2O4S — CID 117217264

IUPAC1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)cc1CS(=O)(=O)CC
InChIInChI=1S/C9H14N2O4S/c1-3-11-7(6-16(14,15)4-2)5-8(10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyDBEJLYVQWPTICH-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.54
Rot. Bonds5

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

1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid (PubChem CID 117217264) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
PubChem CID117217264
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)cc1CS(=O)(=O)CC
InChIInChI=1S/C9H14N2O4S/c1-3-11-7(6-16(14,15)4-2)5-8(10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyDBEJLYVQWPTICH-UHFFFAOYSA-N
XLogP0.54
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid (CID 117217264) is 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid is CCn1nc(C(=O)O)cc1CS(=O)(=O)CC.
What is the InChIKey of 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid?
The InChIKey is DBEJLYVQWPTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-3-11-7(6-16(14,15)4-2)5-8(10-11)9(12)13/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid?
1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 117217264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).