2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid

C11H11BrN4O2 — CID 63871923

IUPAC2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ncc(Br)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C11H11BrN4O2/c1-6-9(3-10(17)18)7(2)16(15-6)11-13-4-8(12)5-14-11/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeySTNNURGSUGXEBR-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.67
Rot. Bonds3

About 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 63871923) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID63871923
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ncc(Br)cn2)c(C)c1CC(=O)O
InChIInChI=1S/C11H11BrN4O2/c1-6-9(3-10(17)18)7(2)16(15-6)11-13-4-8(12)5-14-11/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeySTNNURGSUGXEBR-UHFFFAOYSA-N
XLogP1.67
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 63871923) is 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2ncc(Br)cn2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is STNNURGSUGXEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-6-9(3-10(17)18)7(2)16(15-6)11-13-4-8(12)5-14-11/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 311.14 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromopyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 63871923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).