2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid

C9H13ClN2O2 — CID 83887374

IUPAC2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid
SMILESCCc1nn(C)c(Cl)c1C(C)C(=O)O
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(5(2)9(13)14)8(10)12(3)11-6/h5H,4H2,1-3H3,(H,13,14)
InChIKeyIWUOIFDOSDEVCJ-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.82
Rot. Bonds3

About 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid

2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid (PubChem CID 83887374) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid
PubChem CID83887374
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid
SMILESCCc1nn(C)c(Cl)c1C(C)C(=O)O
InChIInChI=1S/C9H13ClN2O2/c1-4-6-7(5(2)9(13)14)8(10)12(3)11-6/h5H,4H2,1-3H3,(H,13,14)
InChIKeyIWUOIFDOSDEVCJ-UHFFFAOYSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid (CID 83887374) is 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid is CCc1nn(C)c(Cl)c1C(C)C(=O)O.
What is the InChIKey of 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is IWUOIFDOSDEVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-4-6-7(5(2)9(13)14)8(10)12(3)11-6/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 216.67 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-ethyl-1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 83887374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).