2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid

C14H15BrN2O3 — CID 84611874

IUPAC2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
SMILESCOc1cc(C)c(C)cc1-c1n[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C14H15BrN2O3/c1-7-4-9(11(20-3)5-8(7)2)14-13(15)10(16-17-14)6-12(18)19/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyROUNLUSYHQFKOQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid

2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid (PubChem CID 84611874) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
PubChem CID84611874
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
SMILESCOc1cc(C)c(C)cc1-c1n[nH]c(CC(=O)O)c1Br
InChIInChI=1S/C14H15BrN2O3/c1-7-4-9(11(20-3)5-8(7)2)14-13(15)10(16-17-14)6-12(18)19/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyROUNLUSYHQFKOQ-UHFFFAOYSA-N
XLogP3.09
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-4-(2-methoxy-4,5-dimethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 84611862
[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine
CID 84606646
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
4-bromo-3-(2,4-dimethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858180
2-[5-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82301593
2-[4-bromo-3-[4-(2-methylpropyl)phenyl]-1H-pyrazol-5-yl]acetic acid
CID 84611223
2-bromo-4-(2-methoxy-4,5-dimethylphenyl)-5-methyl-1,3-thiazole
CID 82135463
2-[2-bromo-4-(4-methoxy-3,5-dimethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 84611871
2-[4-(2,4,5-trimethylphenyl)-1H-imidazol-5-yl]acetic acid
CID 82294241
3-(2-methoxy-4,5-dimethylphenyl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 116826932
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
CID 84606320
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858219

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid (CID 84611874) is 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid is COc1cc(C)c(C)cc1-c1n[nH]c(CC(=O)O)c1Br.
What is the InChIKey of 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid?
The InChIKey is ROUNLUSYHQFKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-7-4-9(11(20-3)5-8(7)2)14-13(15)10(16-17-14)6-12(18)19/h4-5H,6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid?
2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid has a molecular weight of 339.19 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 84611874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).