5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid

C13H13FN2O2 — CID 117373140

IUPAC5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(CF)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H13FN2O2/c1-8-3-4-9(7-14)5-10(8)12-6-11(13(17)18)15-16(12)2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVAZYKWOHCHASQG-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.56
Rot. Bonds3

About 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid

5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 117373140) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID117373140
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(CF)cc1-c1cc(C(=O)O)nn1C
InChIInChI=1S/C13H13FN2O2/c1-8-3-4-9(7-14)5-10(8)12-6-11(13(17)18)15-16(12)2/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyVAZYKWOHCHASQG-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-[3-fluoro-5-(fluoromethyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117453356
5-(5-ethyl-2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117373137
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(2-chloro-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117380089
1-methyl-5-[2-methyl-5-(1,3-thiazol-2-yl)phenyl]pyrazole-3-carboxylic acid
CID 90275664
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-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055

Frequently Asked Questions

What is the IUPAC name of 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid (CID 117373140) is 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid is Cc1ccc(CF)cc1-c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is VAZYKWOHCHASQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8-3-4-9(7-14)5-10(8)12-6-11(13(17)18)15-16(12)2/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid?
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 248.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117373140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).