2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid

C8H9BrF2N2O2 — CID 17024748

IUPAC2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid
SMILESCc1c(Br)c(C(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H9BrF2N2O2/c1-3-5(9)6(7(10)11)12-13(3)4(2)8(14)15/h4,7H,1-2H3,(H,14,15)
InChIKeyVUAUDUXAVGRFTM-UHFFFAOYSA-N
MW283.07 g/mol
LogP2.54
Rot. Bonds3

About 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid

2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid (PubChem CID 17024748) has the molecular formula C8H9BrF2N2O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid
PubChem CID17024748
Molecular FormulaC8H9BrF2N2O2
Molecular Weight283.07 g/mol
Exact Mass281.98
IUPAC Name2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid
SMILESCc1c(Br)c(C(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H9BrF2N2O2/c1-3-5(9)6(7(10)11)12-13(3)4(2)8(14)15/h4,7H,1-2H3,(H,14,15)
InChIKeyVUAUDUXAVGRFTM-UHFFFAOYSA-N
XLogP2.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid (CID 17024748) is 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid is Cc1c(Br)c(C(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid?
The InChIKey is VUAUDUXAVGRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O2/c1-3-5(9)6(7(10)11)12-13(3)4(2)8(14)15/h4,7H,1-2H3,(H,14,15).
What are the key properties of 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid?
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid has a molecular weight of 283.07 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 17024748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).