2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid

C8H11BrN2O2 — CID 118690686

IUPAC2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid
SMILESCn1nc(Br)cc1C(C)(C)C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-8(2,7(12)13)5-4-6(9)10-11(5)3/h4H,1-3H3,(H,12,13)
InChIKeyAQMDRAGRPCLOHP-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.54
Rot. Bonds2

About 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid

2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid (PubChem CID 118690686) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid
PubChem CID118690686
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid
SMILESCn1nc(Br)cc1C(C)(C)C(=O)O
InChIInChI=1S/C8H11BrN2O2/c1-8(2,7(12)13)5-4-6(9)10-11(5)3/h4H,1-3H3,(H,12,13)
InChIKeyAQMDRAGRPCLOHP-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid (CID 118690686) is 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid is Cn1nc(Br)cc1C(C)(C)C(=O)O.
What is the InChIKey of 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid?
The InChIKey is AQMDRAGRPCLOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-8(2,7(12)13)5-4-6(9)10-11(5)3/h4H,1-3H3,(H,12,13).
What are the key properties of 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid?
2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid has a molecular weight of 247.09 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-methylpyrazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 118690686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).