3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid

C9H13BrN2O2 — CID 6457554

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(CC(C)C(=O)O)c(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyBZLIXBYMKOSUCJ-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.98
Rot. Bonds3

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 6457554) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
PubChem CID6457554
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(CC(C)C(=O)O)c(C)c1Br
InChIInChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyBZLIXBYMKOSUCJ-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 1268293
3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 3131824
3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096386
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CID 819616
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)succinic acid
CID 2827025
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 2758649
3-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 3162904
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)butanoic acid
CID 2984479
3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid
CID 3160220
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid
CID 3159600
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096335
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024731

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid (CID 6457554) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid is Cc1nn(CC(C)C(=O)O)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is BZLIXBYMKOSUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 261.12 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 6457554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).