2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid

C12H10BrFN2O3 — CID 135317519

IUPAC2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2c(CF)cc(Br)cc12
InChIInChI=1S/C12H10BrFN2O3/c1-6(17)11-9-3-8(13)2-7(4-14)12(9)16(15-11)5-10(18)19/h2-3H,4-5H2,1H3,(H,18,19)
InChIKeyDKZULYKEAYEQDW-UHFFFAOYSA-N
MW329.13 g/mol
LogP2.56
Rot. Bonds4

About 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid

2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid (PubChem CID 135317519) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid
PubChem CID135317519
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid
SMILESCC(=O)c1nn(CC(=O)O)c2c(CF)cc(Br)cc12
InChIInChI=1S/C12H10BrFN2O3/c1-6(17)11-9-3-8(13)2-7(4-14)12(9)16(15-11)5-10(18)19/h2-3H,4-5H2,1H3,(H,18,19)
InChIKeyDKZULYKEAYEQDW-UHFFFAOYSA-N
XLogP2.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid?
The IUPAC name of 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid (CID 135317519) is 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid is CC(=O)c1nn(CC(=O)O)c2c(CF)cc(Br)cc12.
What is the InChIKey of 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid?
The InChIKey is DKZULYKEAYEQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-6(17)11-9-3-8(13)2-7(4-14)12(9)16(15-11)5-10(18)19/h2-3H,4-5H2,1H3,(H,18,19).
What are the key properties of 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid?
2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid has a molecular weight of 329.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid is sourced from PubChem (CID 135317519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).