2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

C15H18N2O2S — CID 62409146

IUPAC2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccccc2C)n1
InChIInChI=1S/C15H18N2O2S/c1-3-6-12-9-14(20-10-15(18)19)17(16-12)13-8-5-4-7-11(13)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,18,19)
InChIKeyBOTUELCVFRJQLF-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid

2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409146) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62409146
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccccc2C)n1
InChIInChI=1S/C15H18N2O2S/c1-3-6-12-9-14(20-10-15(18)19)17(16-12)13-8-5-4-7-11(13)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,18,19)
InChIKeyBOTUELCVFRJQLF-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409903
2-[1-(2-fluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62407977
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408165
[1-(2-methylphenyl)-3-propylpyrazol-5-yl] 2,2-diphenylacetate
CID 3896349
5-chloro-1-(2-methylphenyl)-3-propylpyrazole
CID 66022394
2-[1-(5-bromo-2-pyridinyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 65349430
3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid
CID 82159419
2-(3-propyl-1-pyrazin-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 81042549
2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62410089
2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62409141
2-(1-propan-2-yl-3-propylpyrazol-5-yl)sulfanylacetic acid
CID 62408184
2-[2-(2-bromophenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 62408754

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (CID 62409146) is 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(-c2ccccc2C)n1.
What is the InChIKey of 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is BOTUELCVFRJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-6-12-9-14(20-10-15(18)19)17(16-12)13-8-5-4-7-11(13)2/h4-5,7-9H,3,6,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).