5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H10ClFN2O2 — CID 117425068

IUPAC5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-6-3-9(14)7(4-8(6)13)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18)
InChIKeyWCFMAOSDRYSPMD-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.89
Rot. Bonds2

About 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117425068) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117425068
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.68 g/mol
Exact Mass268.04
IUPAC Name5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1Cl
InChIInChI=1S/C12H10ClFN2O2/c1-6-3-9(14)7(4-8(6)13)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18)
InChIKeyWCFMAOSDRYSPMD-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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Related Compounds

5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-chloro-3-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992126
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136992118
5-(3,5-difluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383221
5-(2-chloro-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117416122
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117425068) is 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(F)c(-c2cc(C(=O)O)nn2C)cc1Cl.
What is the InChIKey of 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is WCFMAOSDRYSPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-6-3-9(14)7(4-8(6)13)11-5-10(12(17)18)15-16(11)2/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-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-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117425068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).