1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid

C13H13BrN2O2 — CID 107575693

IUPAC1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2C)cc(C)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-7-4-10(5-8(2)12(7)14)16-9(3)6-11(15-16)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyJCJQDQBQXGDWOX-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.26
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid

1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 107575693) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID107575693
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(-n2nc(C(=O)O)cc2C)cc(C)c1Br
InChIInChI=1S/C13H13BrN2O2/c1-7-4-10(5-8(2)12(7)14)16-9(3)6-11(15-16)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyJCJQDQBQXGDWOX-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-phenylpyrazole-3-carboxylic acid
CID 698388
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
1-(2,6-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82081789
5-methyl-1-(3-methylphenyl)pyrazole-3-carboxylic acid
CID 22831928
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
5-amino-1-(4-bromo-3-methylphenyl)pyrazole-3-carboxylic acid
CID 82124593
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
1-(3-amino-4-methoxyphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82513717
5-methyl-1-(5-methyl-1H-pyrazol-3-yl)pyrazole-3-carboxylic acid
CID 102514136
1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 134397701

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid (CID 107575693) is 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(-n2nc(C(=O)O)cc2C)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is JCJQDQBQXGDWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-4-10(5-8(2)12(7)14)16-9(3)6-11(15-16)13(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid?
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 309.16 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 107575693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).