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

C12H12N2O2S — CID 63751287

IUPAC1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-10(12(15)16)11(14(2)13-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyDYJPXFCOASLTEC-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.58
Rot. Bonds3

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

1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid (PubChem CID 63751287) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid
PubChem CID63751287
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Sc2ccccc2)c1C(=O)O
InChIInChI=1S/C12H12N2O2S/c1-8-10(12(15)16)11(14(2)13-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16)
InChIKeyDYJPXFCOASLTEC-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.58
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-phenylsulfanylpyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid (CID 63751287) is 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid is Cc1nn(C)c(Sc2ccccc2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid?
The InChIKey is DYJPXFCOASLTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-10(12(15)16)11(14(2)13-8)17-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,15,16).
What are the key properties of 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid?
1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid has a molecular weight of 248.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenylsulfanylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63751287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).