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

C7H9BrN2O2 — CID 83895399

IUPAC2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)nn(C)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4-5(3-6(11)12)9-10(2)7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyLYRGJFYOUFKYJU-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.12
Rot. Bonds2

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

2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid (PubChem CID 83895399) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid
PubChem CID83895399
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid
SMILESCc1c(CC(=O)O)nn(C)c1Br
InChIInChI=1S/C7H9BrN2O2/c1-4-5(3-6(11)12)9-10(2)7(4)8/h3H2,1-2H3,(H,11,12)
InChIKeyLYRGJFYOUFKYJU-UHFFFAOYSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 67528971
2-(4-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 60136501
2-(3-bromo-1-methyl-1H-pyrazol-5-yl)acetic acid
CID 83852380
2-(4-bromo-1-methyl-1H-pyrazol-3-yl)acetic acid
CID 60136497
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
(1,4-dimethyl-1H-pyrazol-5-yl)acetic acid
CID 67530460
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-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)acetic acid
CID 70996237
2-(1,4,5-Trimethylpyrazol-3-yl)acetic acid
CID 82413375

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid (CID 83895399) is 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid is Cc1c(CC(=O)O)nn(C)c1Br.
What is the InChIKey of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid?
The InChIKey is LYRGJFYOUFKYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4-5(3-6(11)12)9-10(2)7(4)8/h3H2,1-2H3,(H,11,12).
What are the key properties of 2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid?
2-(5-bromo-1,4-dimethylpyrazol-3-yl)acetic acid has a molecular weight of 233.06 g/mol, XLogP of 1.12, 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)acetic acid is sourced from PubChem (CID 83895399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).