2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C12H11BrFN3O2 — CID 114046914

IUPAC2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ncc(Br)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C12H11BrFN3O2/c1-6-9(4-11(18)19)7(2)17(16-6)12-10(14)3-8(13)5-15-12/h3,5H,4H2,1-2H3,(H,18,19)
InChIKeyRVEXMMVUEOIEBA-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.41
Rot. Bonds3

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

2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 114046914) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID114046914
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ncc(Br)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C12H11BrFN3O2/c1-6-9(4-11(18)19)7(2)17(16-6)12-10(14)3-8(13)5-15-12/h3,5H,4H2,1-2H3,(H,18,19)
InChIKeyRVEXMMVUEOIEBA-UHFFFAOYSA-N
XLogP2.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 114046914) is 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2ncc(Br)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RVEXMMVUEOIEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-6-9(4-11(18)19)7(2)17(16-6)12-10(14)3-8(13)5-15-12/h3,5H,4H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 328.14 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-3-fluoro-2-pyridinyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 114046914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).