2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid

C13H13BrN2O3 — CID 84606316

IUPAC2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
SMILESCOc1ccc(-c2cnn(C)c2CC(=O)O)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-16-11(6-13(17)18)9(7-15-16)8-3-4-12(19-2)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyJVTJYWWZLCTIIC-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.49
Rot. Bonds4

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

2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid (PubChem CID 84606316) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
PubChem CID84606316
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
SMILESCOc1ccc(-c2cnn(C)c2CC(=O)O)cc1Br
InChIInChI=1S/C13H13BrN2O3/c1-16-11(6-13(17)18)9(7-15-16)8-3-4-12(19-2)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyJVTJYWWZLCTIIC-UHFFFAOYSA-N
XLogP2.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-methyl-4-(3-propan-2-ylphenyl)pyrazol-5-yl]acetic acid
CID 167863116
3-[3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-4-yl]propanoic acid
CID 84611915
5-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629806
2-[4-(3-bromo-4-methoxyphenyl)pyrimidin-2-yl]acetic acid
CID 116899794
2-[4-(3-bromo-4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]acetic acid
CID 84606320
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
2-(3-bromo-4-methoxyphenyl)indolizine-1-carboxylic acid
CID 3360201
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
2-[4-(2-chlorophenyl)-1-methylpyrazol-5-yl]acetic acid
CID 105423713
5-(aminomethyl)-6-(3-bromo-4-methoxyphenyl)-2-methylpyridazin-3-one
CID 84605771
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965317
2-[2-(3-bromo-4-methoxyphenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetic acid
CID 136827159

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid?
The IUPAC name of 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid (CID 84606316) is 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid is COc1ccc(-c2cnn(C)c2CC(=O)O)cc1Br.
What is the InChIKey of 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid?
The InChIKey is JVTJYWWZLCTIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-11(6-13(17)18)9(7-15-16)8-3-4-12(19-2)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid?
2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid has a molecular weight of 325.16 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid is sourced from PubChem (CID 84606316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).