5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid

C12H10ClFN2O2 — CID 66614030

IUPAC5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H10ClFN2O2/c1-6-10(12(17)18)11(16(2)15-6)8-4-3-7(14)5-9(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyYCDRHXTZOZCXST-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.89
Rot. Bonds2

About 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid

5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 66614030) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID66614030
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(C)c(-c2ccc(F)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H10ClFN2O2/c1-6-10(12(17)18)11(16(2)15-6)8-4-3-7(14)5-9(8)13/h3-5H,1-2H3,(H,17,18)
InChIKeyYCDRHXTZOZCXST-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid (CID 66614030) is 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid is Cc1nn(C)c(-c2ccc(F)cc2Cl)c1C(=O)O.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is YCDRHXTZOZCXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-6-10(12(17)18)11(16(2)15-6)8-4-3-7(14)5-9(8)13/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid?
5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 268.68 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 66614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).