2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

C13H14N2O3S — CID 114798749

IUPAC2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCOc1cccc(-n2nc(C)cc2SCC(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-9-6-12(19-8-13(16)17)15(14-9)10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIJJXPMNDNKOQGM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.37
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (PubChem CID 114798749) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
PubChem CID114798749
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCOc1cccc(-n2nc(C)cc2SCC(=O)O)c1
InChIInChI=1S/C13H14N2O3S/c1-9-6-12(19-8-13(16)17)15(14-9)10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyIJJXPMNDNKOQGM-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
2-[1-(3-methoxyphenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336440
2-[5-methoxy-1-(3-methoxyphenyl)-3-methylpyrazol-4-yl]acetic acid
CID 117124014
2-[5-methyl-2-(4-methyl-2-pyridinyl)pyrazol-3-yl]sulfanylacetic acid
CID 62408189
1-(3-methoxyphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652213
2-[[4-(3-methoxyphenyl)-5-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56719408
2-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]sulfanylacetic acid
CID 62409710
2-[[4-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61028929
1-(3-methoxyphenyl)-5-pentan-3-ylpyrazole-3-carboxylic acid
CID 82361913
2-[1-(3-methoxyphenyl)pyrazol-3-yl]acetic acid
CID 82390451
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
[4-(2-ethylphenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]methanone
CID 10069792

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (CID 114798749) is 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is COc1cccc(-n2nc(C)cc2SCC(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The InChIKey is IJJXPMNDNKOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-9-6-12(19-8-13(16)17)15(14-9)10-4-3-5-11(7-10)18-2/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is sourced from PubChem (CID 114798749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).