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

C8H11BrN2O2 — CID 83900151

IUPAC2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid
SMILESCc1c(C(C)C(=O)O)nn(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-6(5(2)8(12)13)10-11(3)7(4)9/h5H,1-3H3,(H,12,13)
InChIKeyMUGIYSDWMPQUOS-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.68
Rot. Bonds2

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

2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid (PubChem CID 83900151) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid
PubChem CID83900151
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid
SMILESCc1c(C(C)C(=O)O)nn(C)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-4-6(5(2)8(12)13)10-11(3)7(4)9/h5H,1-3H3,(H,12,13)
InChIKeyMUGIYSDWMPQUOS-UHFFFAOYSA-N
XLogP1.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 83852380
2-(4-bromo-3-ethyl-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 65878185
2-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-2-methylpropanoic acid
CID 116818937
2-(4-Bromo-1,3-dimethylpyrazol-5-yl)-2-fluoroacetic acid
CID 84031289
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)-2-fluoroacetic acid
CID 165490409
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)-2,2-difluoroacetic acid
CID 165960929
2-(1,4-dimethyl-1H-pyrazol-3-yl)propanoic acid
CID 67530090
2-(1,4-Dimethyl-1H-pyrazol-5-yl)propanoic acid
CID 67530696
2-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 70996237
2-(1,4,5-Trimethylpyrazol-3-yl)acetic acid
CID 82413375
Ethyl 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoate
CID 118690595
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)-2-methylpropanoic acid
CID 118690686

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid?
The IUPAC name of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid (CID 83900151) is 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid?
The canonical SMILES for 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid is Cc1c(C(C)C(=O)O)nn(C)c1Br.
What is the InChIKey of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid?
The InChIKey is MUGIYSDWMPQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-4-6(5(2)8(12)13)10-11(3)7(4)9/h5H,1-3H3,(H,12,13).
What are the key properties of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid?
2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid has a molecular weight of 247.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,4-dimethylpyrazol-3-yl)propanoic acid is sourced from PubChem (CID 83900151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).