5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

C12H10F2N2O2 — CID 117383215

IUPAC5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)c(F)c1F
InChIInChI=1S/C12H10F2N2O2/c1-6-3-4-7(11(14)10(6)13)9-5-8(12(17)18)15-16(9)2/h3-5H,1-2H3,(H,17,18)
InChIKeyIDTFBAHQXQSAAG-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.37
Rot. Bonds2

About 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117383215) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117383215
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)nn2C)c(F)c1F
InChIInChI=1S/C12H10F2N2O2/c1-6-3-4-7(11(14)10(6)13)9-5-8(12(17)18)15-16(9)2/h3-5H,1-2H3,(H,17,18)
InChIKeyIDTFBAHQXQSAAG-UHFFFAOYSA-N
XLogP2.37
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-fluoro-2-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136998100
1-methyl-5-(2,3,4,5-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 115111505
5-(2-chloro-3-hydroxy-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117420559
5-[5-(fluoromethyl)-2-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 117373140
1-methyl-5-(7-methyl-2,3-dihydro-1H-inden-4-yl)pyrazole-3-carboxylic acid
CID 117394178
5-(2-fluoro-3,4-dimethoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117474692
5-(4,5-difluoro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136942334
5-(2-fluorophenyl)-1-methylpyrazole-3-carboxylic acid
CID 62268890
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-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(2-fluoro-3-methylsulfonylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117480723

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117383215) is 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)nn2C)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is IDTFBAHQXQSAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c1-6-3-4-7(11(14)10(6)13)9-5-8(12(17)18)15-16(9)2/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117383215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).