1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid

C11H9ClN2O3 — CID 117233107

IUPAC1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid
SMILESCOc1cnn(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C11H9ClN2O3/c1-17-9-6-13-14(10(9)11(15)16)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyXSQMYBMGQWZHRB-UHFFFAOYSA-N
MW252.66 g/mol
LogP2.23
Rot. Bonds3

About 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid

1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid (PubChem CID 117233107) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid
PubChem CID117233107
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid
SMILESCOc1cnn(-c2ccc(Cl)cc2)c1C(=O)O
InChIInChI=1S/C11H9ClN2O3/c1-17-9-6-13-14(10(9)11(15)16)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16)
InChIKeyXSQMYBMGQWZHRB-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid (CID 117233107) is 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid is COc1cnn(-c2ccc(Cl)cc2)c1C(=O)O.
What is the InChIKey of 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid?
The InChIKey is XSQMYBMGQWZHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-17-9-6-13-14(10(9)11(15)16)8-4-2-7(12)3-5-8/h2-6H,1H3,(H,15,16).
What are the key properties of 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid?
1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methoxypyrazole-5-carboxylic acid is sourced from PubChem (CID 117233107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).