2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

C14H16N2O2S — CID 62410277

IUPAC2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCc1ccc(-n2nc(C)cc2SCC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-12(10(2)6-9)16-13(7-11(3)15-16)19-8-14(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyUDLWEPGCGVPFLE-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid

2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (PubChem CID 62410277) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
PubChem CID62410277
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
SMILESCc1ccc(-n2nc(C)cc2SCC(=O)O)c(C)c1
InChIInChI=1S/C14H16N2O2S/c1-9-4-5-12(10(2)6-9)16-13(7-11(3)15-16)19-8-14(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKeyUDLWEPGCGVPFLE-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid (CID 62410277) is 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is Cc1ccc(-n2nc(C)cc2SCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
The InChIKey is UDLWEPGCGVPFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-4-5-12(10(2)6-9)16-13(7-11(3)15-16)19-8-14(17)18/h4-7H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid?
2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid has a molecular weight of 276.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid is sourced from PubChem (CID 62410277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).