5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

C12H11ClN2O3 — CID 2766855

IUPAC5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyIUBXHQJAWYBEDN-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.87
Rot. Bonds3

About 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid

5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 2766855) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID2766855
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyIUBXHQJAWYBEDN-UHFFFAOYSA-N
XLogP2.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid (CID 2766855) is 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is IUBXHQJAWYBEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-7-10(12(16)17)11(15(2)14-7)18-9-5-3-8(13)4-6-9/h3-6H,1-2H3,(H,16,17).
What are the key properties of 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 266.68 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2766855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).