4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid

C11H9ClN2O2 — CID 83647480

IUPAC4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(=O)O)n1
InChIInChI=1S/C11H9ClN2O2/c1-14-6-9(10(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKeyJLYSXNNXHOLXIZ-UHFFFAOYSA-N
MW236.66 g/mol
LogP2.44
Rot. Bonds2

About 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid

4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 83647480) has the molecular formula C11H9ClN2O2 and a molecular weight of 236.66 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID83647480
Molecular FormulaC11H9ClN2O2
Molecular Weight236.66 g/mol
Exact Mass236.04
IUPAC Name4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cl)cc2)c(C(=O)O)n1
InChIInChI=1S/C11H9ClN2O2/c1-14-6-9(10(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)
InChIKeyJLYSXNNXHOLXIZ-UHFFFAOYSA-N
XLogP2.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid (CID 83647480) is 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid is Cn1cc(-c2ccc(Cl)cc2)c(C(=O)O)n1.
What is the InChIKey of 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JLYSXNNXHOLXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2/c1-14-6-9(10(13-14)11(15)16)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16).
What are the key properties of 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid?
4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 236.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 83647480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).