2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid

C7H9ClN2O2S — CID 83872111

IUPAC2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid
SMILESCSc1nn(C)c(CC(=O)O)c1Cl
InChIInChI=1S/C7H9ClN2O2S/c1-10-4(3-5(11)12)6(8)7(9-10)13-2/h3H2,1-2H3,(H,11,12)
InChIKeyBSBLKPGTJDOARS-UHFFFAOYSA-N
MW220.68 g/mol
LogP1.42
Rot. Bonds3

About 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid

2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid (PubChem CID 83872111) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid
PubChem CID83872111
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid
SMILESCSc1nn(C)c(CC(=O)O)c1Cl
InChIInChI=1S/C7H9ClN2O2S/c1-10-4(3-5(11)12)6(8)7(9-10)13-2/h3H2,1-2H3,(H,11,12)
InChIKeyBSBLKPGTJDOARS-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid (CID 83872111) is 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid is CSc1nn(C)c(CC(=O)O)c1Cl.
What is the InChIKey of 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid?
The InChIKey is BSBLKPGTJDOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c1-10-4(3-5(11)12)6(8)7(9-10)13-2/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid?
2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid has a molecular weight of 220.68 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-5-methylsulfanylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 83872111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).