4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

C14H15BrN2O3 — CID 116858273

IUPAC4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(C)cc(C)c1-c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C14H15BrN2O3/c1-7-5-8(2)10(9(6-7)20-4)13-11(15)12(14(18)19)16-17(13)3/h5-6H,1-4H3,(H,18,19)
InChIKeyQZQQXSMHPSNMMS-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.17
Rot. Bonds3

About 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid

4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 116858273) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID116858273
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1cc(C)cc(C)c1-c1c(Br)c(C(=O)O)nn1C
InChIInChI=1S/C14H15BrN2O3/c1-7-5-8(2)10(9(6-7)20-4)13-11(15)12(14(18)19)16-17(13)3/h5-6H,1-4H3,(H,18,19)
InChIKeyQZQQXSMHPSNMMS-UHFFFAOYSA-N
XLogP3.17
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-5-(2-methoxy-3,5-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 116858265
[4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazol-3-yl]methanamine
CID 84605977
3-(2-methoxy-4,6-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117369814
5-(2-methoxy-4,6-dimethylphenyl)-1H-imidazole-2-carboxylic acid
CID 116878539
2-(2-methoxy-4,6-dimethylphenyl)-1,3-oxazole-4-carboxylic acid
CID 82479713
5-(2-methoxy-4,6-dimethylphenyl)-4-methylthiophene-2-carboxylic acid
CID 106681054
2-bromo-6-methoxy-4-methylbenzoic acid
CID 84802763
4-bromo-1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 116858236
5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858674
[5-(2-methoxy-4,6-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82479524
4-(3-fluoro-4-methoxyphenyl)-1,5-dimethylpyrazole-3-carboxylic acid
CID 82486252
4-fluoro-2-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681044

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 116858273) is 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1cc(C)cc(C)c1-c1c(Br)c(C(=O)O)nn1C.
What is the InChIKey of 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QZQQXSMHPSNMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-7-5-8(2)10(9(6-7)20-4)13-11(15)12(14(18)19)16-17(13)3/h5-6H,1-4H3,(H,18,19).
What are the key properties of 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid?
4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 339.19 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 116858273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).