5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid

C14H16N2O4S — CID 117493301

IUPAC5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(SC)c(OC)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O4S/c1-16-11(7-10(15-16)14(17)18)9-5-8(19-2)6-12(21-4)13(9)20-3/h5-7H,1-4H3,(H,17,18)
InChIKeyXENACNDFIKIOEM-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.52
Rot. Bonds5

About 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117493301) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117493301
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(SC)c(OC)c(-c2cc(C(=O)O)nn2C)c1
InChIInChI=1S/C14H16N2O4S/c1-16-11(7-10(15-16)14(17)18)9-5-8(19-2)6-12(21-4)13(9)20-3/h5-7H,1-4H3,(H,17,18)
InChIKeyXENACNDFIKIOEM-UHFFFAOYSA-N
XLogP2.52
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-hydroxy-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998006
5-(2,5-dimethoxy-3,4-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117469018
5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(2-hydroxy-3,4-dimethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136932005
5-(4-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 68642030
5-(4-methoxy-1-methylindol-5-yl)-1-methylpyrazole-3-carboxylic acid
CID 117459375
5-(5-bromo-4-fluoro-2-hydroxy-3-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998268

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117493301) is 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1cc(SC)c(OC)c(-c2cc(C(=O)O)nn2C)c1.
What is the InChIKey of 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is XENACNDFIKIOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16-11(7-10(15-16)14(17)18)9-5-8(19-2)6-12(21-4)13(9)20-3/h5-7H,1-4H3,(H,17,18).
What are the key properties of 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117493301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).