4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

C13H13BrN2O3 — CID 116858182

IUPAC4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)c(-c2n[nH]c(C(=O)O)c2Br)cc1C
InChIInChI=1S/C13H13BrN2O3/c1-6-5-9(19-3)7(2)4-8(6)11-10(14)12(13(17)18)16-15-11/h4-5H,1-3H3,(H,15,16)(H,17,18)
InChIKeyISVZBSQIOLCDGB-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.16
Rot. Bonds3

About 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid

4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (PubChem CID 116858182) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
PubChem CID116858182
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
SMILESCOc1cc(C)c(-c2n[nH]c(C(=O)O)c2Br)cc1C
InChIInChI=1S/C13H13BrN2O3/c1-6-5-9(19-3)7(2)4-8(6)11-10(14)12(13(17)18)16-15-11/h4-5H,1-3H3,(H,15,16)(H,17,18)
InChIKeyISVZBSQIOLCDGB-UHFFFAOYSA-N
XLogP3.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858180
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858219
2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 84611874
3-amino-4-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82485021
3-(5-bromo-2-methoxyphenyl)-4-chloro-1H-pyrazole-5-carboxylic acid
CID 116858457
[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine
CID 84606646
4-bromo-3-(2-chlorophenyl)-1H-pyrazole-5-carboxylic acid
CID 50877116
2-(4-methoxy-2,5-dimethylphenyl)pyridine-4-carboxylic acid
CID 82299850
2-[5-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82301593
3-amino-4-(4-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82086444
3-amino-4-(2,4,5-trimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82478941
4-amino-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 22905823

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid (CID 116858182) is 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is COc1cc(C)c(-c2n[nH]c(C(=O)O)c2Br)cc1C.
What is the InChIKey of 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is ISVZBSQIOLCDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-6-5-9(19-3)7(2)4-8(6)11-10(14)12(13(17)18)16-15-11/h4-5H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid?
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 325.16 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 116858182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).