5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

C10H16N2O2S — CID 63750947

IUPAC5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SC(C)(C)C)c1C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-6-7(9(13)14)8(12(5)11-6)15-10(2,3)4/h1-5H3,(H,13,14)
InChIKeyCBQFNFOWBRWLSH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.32
Rot. Bonds2

About 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63750947) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63750947
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(SC(C)(C)C)c1C(=O)O
InChIInChI=1S/C10H16N2O2S/c1-6-7(9(13)14)8(12(5)11-6)15-10(2,3)4/h1-5H3,(H,13,14)
InChIKeyCBQFNFOWBRWLSH-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (CID 63750947) is 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(SC(C)(C)C)c1C(=O)O.
What is the InChIKey of 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is CBQFNFOWBRWLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-6-7(9(13)14)8(12(5)11-6)15-10(2,3)4/h1-5H3,(H,13,14).
What are the key properties of 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63750947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).