1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid

C13H14N2O5S — CID 43807116

IUPAC1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(S(C)(=O)=O)cc2)c1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-11(13(16)17)12(15(2)14-8)20-9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyFMWCQPSPOVFBDI-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.62
Rot. Bonds4

About 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid

1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid (PubChem CID 43807116) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
PubChem CID43807116
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(S(C)(=O)=O)cc2)c1C(=O)O
InChIInChI=1S/C13H14N2O5S/c1-8-11(13(16)17)12(15(2)14-8)20-9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,16,17)
InChIKeyFMWCQPSPOVFBDI-UHFFFAOYSA-N
XLogP1.62
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid (CID 43807116) is 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccc(S(C)(=O)=O)cc2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid?
The InChIKey is FMWCQPSPOVFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8-11(13(16)17)12(15(2)14-8)20-9-4-6-10(7-5-9)21(3,18)19/h4-7H,1-3H3,(H,16,17).
What are the key properties of 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid?
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 43807116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).