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

C13H14N2O2 — CID 82081789

IUPAC1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(C)c1-n1nc(C(=O)O)cc1C
InChIInChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)15-10(3)7-11(14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyQNOXWCYBVULNQY-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.50
Rot. Bonds2

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

1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 82081789) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID82081789
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cccc(C)c1-n1nc(C(=O)O)cc1C
InChIInChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)15-10(3)7-11(14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKeyQNOXWCYBVULNQY-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421492
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421466
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
5-methyl-1-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxylic acid
CID 134397282
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 105421523

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (CID 82081789) is 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is Cc1cccc(C)c1-n1nc(C(=O)O)cc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is QNOXWCYBVULNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-5-4-6-9(2)12(8)15-10(3)7-11(14-15)13(16)17/h4-7H,1-3H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 230.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 82081789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).