1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid

C7H10N2O2S — CID 23361830

IUPAC1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid
SMILESCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C7H10N2O2S/c1-4-5(7(10)11)6(12-3)9(2)8-4/h1-3H3,(H,10,11)
InChIKeyJOQAXHOTWNSIRT-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.15
Rot. Bonds2

About 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid

1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid (PubChem CID 23361830) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid
PubChem CID23361830
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid
SMILESCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C7H10N2O2S/c1-4-5(7(10)11)6(12-3)9(2)8-4/h1-3H3,(H,10,11)
InChIKeyJOQAXHOTWNSIRT-UHFFFAOYSA-N
XLogP1.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid (CID 23361830) is 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid is CSc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid?
The InChIKey is JOQAXHOTWNSIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4-5(7(10)11)6(12-3)9(2)8-4/h1-3H3,(H,10,11).
What are the key properties of 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid?
1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid has a molecular weight of 186.24 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-methylsulfanylpyrazole-4-carboxylic acid is sourced from PubChem (CID 23361830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).