2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid

C11H12N4O3S — CID 79822404

IUPAC2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccncn2)n1
InChIInChI=1S/C11H12N4O3S/c1-18-5-8-4-10(19-6-11(16)17)15(14-8)9-2-3-12-7-13-9/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyFYVFOEVEWRJVDQ-UHFFFAOYSA-N
MW280.31 g/mol
LogP0.99
Rot. Bonds6

About 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid

2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 79822404) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid
PubChem CID79822404
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccncn2)n1
InChIInChI=1S/C11H12N4O3S/c1-18-5-8-4-10(19-6-11(16)17)15(14-8)9-2-3-12-7-13-9/h2-4,7H,5-6H2,1H3,(H,16,17)
InChIKeyFYVFOEVEWRJVDQ-UHFFFAOYSA-N
XLogP0.99
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid (CID 79822404) is 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid is COCc1cc(SCC(=O)O)n(-c2ccncn2)n1.
What is the InChIKey of 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is FYVFOEVEWRJVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-18-5-8-4-10(19-6-11(16)17)15(14-8)9-2-3-12-7-13-9/h2-4,7H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid?
2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 280.31 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)-1-pyrimidin-4-ylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 79822404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).