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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Related Compounds

3-(5-fluoro-2-methylsulfanylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117383381
3-(3-bromo-2-methoxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117495825
3-(2-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117336070
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
3-(5-chloro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 3313057
methyl 3-(2,3,4-trimethoxyphenyl)-1H-pyrazole-5-carboxylate
CID 96830063
3-(5-methoxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117463567
methyl 3-(3,4-difluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 172639789
3-(3-chloro-6-fluoro-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117429469
3-(2-carboxy-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 117378288
3-(2-cyclobutyloxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117465689
3-(3,5-difluoro-2-hydroxy-6-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 136992111

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).