3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid

C12H11ClN2O3 — CID 117229923

IUPAC3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C12H11ClN2O3/c13-10-3-1-2-4-11(10)15-8-9(7-14-15)18-6-5-12(16)17/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyTVVLLRURRPLNON-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.38
Rot. Bonds5

About 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid

3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid (PubChem CID 117229923) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid
PubChem CID117229923
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid
SMILESO=C(O)CCOc1cnn(-c2ccccc2Cl)c1
InChIInChI=1S/C12H11ClN2O3/c13-10-3-1-2-4-11(10)15-8-9(7-14-15)18-6-5-12(16)17/h1-4,7-8H,5-6H2,(H,16,17)
InChIKeyTVVLLRURRPLNON-UHFFFAOYSA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid (CID 117229923) is 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid is O=C(O)CCOc1cnn(-c2ccccc2Cl)c1.
What is the InChIKey of 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid?
The InChIKey is TVVLLRURRPLNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c13-10-3-1-2-4-11(10)15-8-9(7-14-15)18-6-5-12(16)17/h1-4,7-8H,5-6H2,(H,16,17).
What are the key properties of 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid?
3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid has a molecular weight of 266.68 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)pyrazol-4-yl]oxypropanoic acid is sourced from PubChem (CID 117229923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).