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

C14H15ClN2O2S — CID 62409903

IUPAC2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-5-10-8-13(20-9-14(18)19)17(16-10)12-7-4-3-6-11(12)15/h3-4,6-8H,2,5,9H2,1H3,(H,18,19)
InChIKeyZFMPSBYSXWJSIS-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.65
Rot. Bonds6

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

2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 62409903) has the molecular formula C14H15ClN2O2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
PubChem CID62409903
Molecular FormulaC14H15ClN2O2S
Molecular Weight310.81 g/mol
Exact Mass310.05
IUPAC Name2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
SMILESCCCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1
InChIInChI=1S/C14H15ClN2O2S/c1-2-5-10-8-13(20-9-14(18)19)17(16-10)12-7-4-3-6-11(12)15/h3-4,6-8H,2,5,9H2,1H3,(H,18,19)
InChIKeyZFMPSBYSXWJSIS-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid (CID 62409903) is 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is CCCc1cc(SCC(=O)O)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is ZFMPSBYSXWJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2S/c1-2-5-10-8-13(20-9-14(18)19)17(16-10)12-7-4-3-6-11(12)15/h3-4,6-8H,2,5,9H2,1H3,(H,18,19).
What are the key properties of 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 310.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 62409903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).