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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Related Compounds

1-ethyl-5-(ethylsulfonylmethyl)pyrazol-3-amine
CID 117217258
1-ethyl-5-(piperidin-1-ylmethyl)pyrazole-3-carboxylic acid
CID 117217240
1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217375
2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248551
1-ethyl-5-[(propan-2-ylamino)methyl]pyrazole-3-carboxylic acid
CID 117217373
1-ethyl-5-[(4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 117217340
5-ethyl-1-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 136574698
5-(ethylsulfonylmethyl)-1H-pyrazole-3-carboxylic acid
CID 58810610
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996
1-ethyl-5-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 45037411
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
CID 66114468
1-ethyl-5-(2-methylpropoxy)pyrazole-3-carboxylic acid
CID 129452326

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).