3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

C13H14N2O4S — CID 117474782

IUPAC3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(SC)ccc(-c2cc(C(=O)O)[nH]n2)c1OC
InChIInChI=1S/C13H14N2O4S/c1-18-11-7(4-5-10(20-3)12(11)19-2)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyHXMHUOLFIZZBNP-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.51
Rot. Bonds5

About 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid

3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117474782) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID117474782
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1c(SC)ccc(-c2cc(C(=O)O)[nH]n2)c1OC
InChIInChI=1S/C13H14N2O4S/c1-18-11-7(4-5-10(20-3)12(11)19-2)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17)
InChIKeyHXMHUOLFIZZBNP-UHFFFAOYSA-N
XLogP2.51
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid (CID 117474782) is 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is COc1c(SC)ccc(-c2cc(C(=O)O)[nH]n2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is HXMHUOLFIZZBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-11-7(4-5-10(20-3)12(11)19-2)8-6-9(13(16)17)15-14-8/h4-6H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid?
3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxy-4-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117474782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).