5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid

C9H14N2O3S — CID 63750789

IUPAC5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCOCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H14N2O3S/c1-6-7(9(12)13)8(11(2)10-6)15-5-4-14-3/h4-5H2,1-3H3,(H,12,13)
InChIKeyYWFUCGAOWKTTPK-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.17
Rot. Bonds5

About 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63750789) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63750789
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCOCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H14N2O3S/c1-6-7(9(12)13)8(11(2)10-6)15-5-4-14-3/h4-5H2,1-3H3,(H,12,13)
InChIKeyYWFUCGAOWKTTPK-UHFFFAOYSA-N
XLogP1.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 63750789) is 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid is COCCSc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is YWFUCGAOWKTTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6-7(9(12)13)8(11(2)10-6)15-5-4-14-3/h4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63750789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).