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

C13H13ClN2O3S — CID 62410089

IUPAC2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C13H13ClN2O3S/c1-19-7-9-6-12(20-8-13(17)18)16(15-9)11-5-3-2-4-10(11)14/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyFMEGBWKMSOQKFJ-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.85
Rot. Bonds6

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

2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (PubChem CID 62410089) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
PubChem CID62410089
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid
SMILESCOCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C13H13ClN2O3S/c1-19-7-9-6-12(20-8-13(17)18)16(15-9)11-5-3-2-4-10(11)14/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyFMEGBWKMSOQKFJ-UHFFFAOYSA-N
XLogP2.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid (CID 62410089) is 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is COCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
The InChIKey is FMEGBWKMSOQKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-19-7-9-6-12(20-8-13(17)18)16(15-9)11-5-3-2-4-10(11)14/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid?
2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid has a molecular weight of 312.78 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62410089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).