2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid

C13H13BrN2O3 — CID 84606320

IUPAC2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)n[nH]c2C)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-7-13(10(16-15-7)6-12(17)18)8-3-4-11(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUVGHDMSQSGYYLB-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.78
Rot. Bonds4

About 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid

2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid (PubChem CID 84606320) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
PubChem CID84606320
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
SMILESCOc1ccc(-c2c(CC(=O)O)n[nH]c2C)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-7-13(10(16-15-7)6-12(17)18)8-3-4-11(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUVGHDMSQSGYYLB-UHFFFAOYSA-N
XLogP2.78
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159
2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 84606316
3-(3-bromo-4-methoxyphenyl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 116826928
4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 116821473
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
CID 84611915
5-(3-bromo-4-methoxyphenyl)-1H-pyrazol-3-amine
CID 3614347
1-[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]propan-2-one
CID 116966426
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
5-[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pentanoic acid
CID 61033704
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid (CID 84606320) is 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid is COc1ccc(-c2c(CC(=O)O)n[nH]c2C)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid?
The InChIKey is UVGHDMSQSGYYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-7-13(10(16-15-7)6-12(17)18)8-3-4-11(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid?
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid has a molecular weight of 325.16 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid is sourced from PubChem (CID 84606320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).