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

C9H13BrN2O2 — CID 116818937

IUPAC2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
SMILESCc1c(Br)c(C(C)(C)C(=O)O)nn1C
InChIInChI=1S/C9H13BrN2O2/c1-5-6(10)7(11-12(5)4)9(2,3)8(13)14/h1-4H3,(H,13,14)
InChIKeyAHJUOVWNILNXOU-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.85
Rot. Bonds2

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

2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid (PubChem CID 116818937) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
PubChem CID116818937
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
SMILESCc1c(Br)c(C(C)(C)C(=O)O)nn1C
InChIInChI=1S/C9H13BrN2O2/c1-5-6(10)7(11-12(5)4)9(2,3)8(13)14/h1-4H3,(H,13,14)
InChIKeyAHJUOVWNILNXOU-UHFFFAOYSA-N
XLogP1.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 3157816
2-methyl-3-(trimethyl-1H-pyrazol-4-yl)propanoic acid
CID 23005992
3-[4-(2-carboxyethyl)-3,5-dimethyl-1H-pyrazol-1-yl]propanoic acid
CID 25323871
2-(4-bromo-3-ethyl-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 65878185
1-(1,5-dimethyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 82600518
2-(1,5-dimethyl-1H-pyrazol-3-yl)-2-methylpropanoic acid
CID 105440103
2-Fluoro-3-(1,3,5-trimethylpyrazol-4-yl)propanoic acid
CID 81358709
2-(4-Bromo-1,3-dimethylpyrazol-5-yl)-2-fluoroacetic acid
CID 84031289
2-Methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
CID 105497422
2-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]-2-methylpropanoic acid
CID 105508946
2-Methyl-2-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
CID 105515061
2-methyl-2-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
CID 165952803

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid (CID 116818937) is 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid is Cc1c(Br)c(C(C)(C)C(=O)O)nn1C.
What is the InChIKey of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid?
The InChIKey is AHJUOVWNILNXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-5-6(10)7(11-12(5)4)9(2,3)8(13)14/h1-4H3,(H,13,14).
What are the key properties of 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid?
2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid has a molecular weight of 261.12 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116818937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).