2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid

C15H18N2O3S — CID 62409141

IUPAC2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C15H18N2O3S/c1-10-4-5-11(2)13(6-10)17-14(21-9-15(18)19)7-12(16-17)8-20-3/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyZUOAEDMBFRFYNH-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.81
Rot. Bonds6

About 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid

2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409141) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62409141
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2cc(C)ccc2C)n1
InChIInChI=1S/C15H18N2O3S/c1-10-4-5-11(2)13(6-10)17-14(21-9-15(18)19)7-12(16-17)8-20-3/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyZUOAEDMBFRFYNH-UHFFFAOYSA-N
XLogP2.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,5-dimethylphenyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
CID 62409140
2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62410089
2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid
CID 79822404
2-[1-(4-cyanophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62409717
2-[2-(2,4-dimethylphenyl)-5-methylpyrazol-3-yl]sulfanylacetic acid
CID 62410277
2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409146
1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazole
CID 66016718
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408165
2-[1-(2-fluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62407977
2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409903
2-[1-(2,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]acetic acid
CID 82420431
[1-(2,5-dimethylphenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 82195856

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62409141) is 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is COCc1cc(SCC(=O)O)n(-c2cc(C)ccc2C)n1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZUOAEDMBFRFYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-4-5-11(2)13(6-10)17-14(21-9-15(18)19)7-12(16-17)8-20-3/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 306.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).