5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid

C11H8ClFN2O2 — CID 2474321

IUPAC5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)
InChIKeyHFVCCRIZAJWJSW-UHFFFAOYSA-N
MW254.65 g/mol
LogP2.67
Rot. Bonds2

About 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid

5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid (PubChem CID 2474321) has the molecular formula C11H8ClFN2O2 and a molecular weight of 254.65 g/mol. Its IUPAC name is 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
PubChem CID2474321
Molecular FormulaC11H8ClFN2O2
Molecular Weight254.65 g/mol
Exact Mass254.03
IUPAC Name5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17)
InChIKeyHFVCCRIZAJWJSW-UHFFFAOYSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.65
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid (CID 2474321) is 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
The InChIKey is HFVCCRIZAJWJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2/c1-6-9(11(16)17)10(12)15(14-6)8-4-2-7(13)3-5-8/h2-5H,1H3,(H,16,17).
What are the key properties of 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid?
5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid has a molecular weight of 254.65 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2474321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).