2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid

C12H17BrN2O4 — CID 176976852

IUPAC2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid
SMILESCCOC(=O)C(C(C)C)n1cc(Br)c(CC(=O)O)n1
InChIInChI=1S/C12H17BrN2O4/c1-4-19-12(18)11(7(2)3)15-6-8(13)9(14-15)5-10(16)17/h6-7,11H,4-5H2,1-3H3,(H,16,17)
InChIKeyPIKWCOXDNLKXPT-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.03
Rot. Bonds6

About 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid

2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid (PubChem CID 176976852) has the molecular formula C12H17BrN2O4 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid
PubChem CID176976852
Molecular FormulaC12H17BrN2O4
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid
SMILESCCOC(=O)C(C(C)C)n1cc(Br)c(CC(=O)O)n1
InChIInChI=1S/C12H17BrN2O4/c1-4-19-12(18)11(7(2)3)15-6-8(13)9(14-15)5-10(16)17/h6-7,11H,4-5H2,1-3H3,(H,16,17)
InChIKeyPIKWCOXDNLKXPT-UHFFFAOYSA-N
XLogP2.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
CID 160900881
ethyl 2-amino-3-(4-bromo-1-ethylpyrazol-3-yl)propanoate
CID 170885477
ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
CID 97312210
2-[4-bromo-1-(3,5-dimethylphenyl)pyrazol-3-yl]acetic acid
CID 116818693
2-[4-bromo-1-(2-hydroxyethyl)pyrazol-3-yl]acetic acid
CID 83900329
ethyl (2R)-2-(3,4,5-tribromopyrazol-1-yl)propanoate
CID 94863166
ethyl 2-[4-(3-fluoro-5-propoxyphenyl)pyrazol-1-yl]-3-methylbutanoate
CID 126654488
4-bromo-1-butan-2-yl-3-(methoxymethyl)pyrazole
CID 122170622
ethyl (2R)-2-(4-iodo-3-methylpyrazol-1-yl)propanoate
CID 95800645
ethyl 4-amino-1-pentan-2-ylpyrazole-3-carboxylate
CID 107891686
ethyl 2-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 66518191
ethyl (2R)-2-(4-methylpyrazol-1-yl)propanoate
CID 7017156

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid?
The IUPAC name of 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid (CID 176976852) is 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid is CCOC(=O)C(C(C)C)n1cc(Br)c(CC(=O)O)n1.
What is the InChIKey of 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid?
The InChIKey is PIKWCOXDNLKXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4/c1-4-19-12(18)11(7(2)3)15-6-8(13)9(14-15)5-10(16)17/h6-7,11H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid?
2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid has a molecular weight of 333.18 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(1-ethoxy-3-methyl-1-oxobutan-2-yl)pyrazol-3-yl]acetic acid is sourced from PubChem (CID 176976852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).