5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

C13H12F2N2O2 — CID 117419293

IUPAC5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(C)c(-c2cc(C(=O)O)nn2C)c1F
InChIInChI=1S/C13H12F2N2O2/c1-6-4-8(14)7(2)11(12(6)15)10-5-9(13(18)19)16-17(10)3/h4-5H,1-3H3,(H,18,19)
InChIKeyFMTHODFQTOWFKH-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.68
Rot. Bonds2

About 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117419293) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117419293
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1cc(F)c(C)c(-c2cc(C(=O)O)nn2C)c1F
InChIInChI=1S/C13H12F2N2O2/c1-6-4-8(14)7(2)11(12(6)15)10-5-9(13(18)19)16-17(10)3/h4-5H,1-3H3,(H,18,19)
InChIKeyFMTHODFQTOWFKH-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-carboxy-2,6-difluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 117453275
5-(3,5-difluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383221
5-(6-fluoro-2-methoxy-3-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117414677
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 115111513
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117383215
5-(5-chloro-2-fluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117425068
5-(5-bromo-4-fluoro-2-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117498047
5-(6-bromo-2-fluoro-3,4-dihydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998162
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(6-bromo-2,3-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493941
5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117419293) is 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1cc(F)c(C)c(-c2cc(C(=O)O)nn2C)c1F.
What is the InChIKey of 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is FMTHODFQTOWFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c1-6-4-8(14)7(2)11(12(6)15)10-5-9(13(18)19)16-17(10)3/h4-5H,1-3H3,(H,18,19).
What are the key properties of 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 266.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluoro-3,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117419293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).