3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid

C8H9BrF2N2O2 — CID 122171577

IUPAC3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1cc(Br)c(C(F)F)n1
InChIInChI=1S/C8H9BrF2N2O2/c1-4(2-6(14)15)13-3-5(9)7(12-13)8(10)11/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyKPPGZTFJCUYYFY-UHFFFAOYSA-N
MW283.07 g/mol
LogP2.62
Rot. Bonds4

About 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid

3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 122171577) has the molecular formula C8H9BrF2N2O2 and a molecular weight of 283.07 g/mol. Its IUPAC name is 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID122171577
Molecular FormulaC8H9BrF2N2O2
Molecular Weight283.07 g/mol
Exact Mass281.98
IUPAC Name3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1cc(Br)c(C(F)F)n1
InChIInChI=1S/C8H9BrF2N2O2/c1-4(2-6(14)15)13-3-5(9)7(12-13)8(10)11/h3-4,8H,2H2,1H3,(H,14,15)
InChIKeyKPPGZTFJCUYYFY-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid (CID 122171577) is 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid is CC(CC(=O)O)n1cc(Br)c(C(F)F)n1.
What is the InChIKey of 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is KPPGZTFJCUYYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF2N2O2/c1-4(2-6(14)15)13-3-5(9)7(12-13)8(10)11/h3-4,8H,2H2,1H3,(H,14,15).
What are the key properties of 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid?
3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 283.07 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-3-(difluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 122171577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).