4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid

C7H7F3N2O2 — CID 83389141

IUPAC4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)5(1-6(13)14)4-2-11-12-3-4/h2-3,5H,1H2,(H,11,12)(H,13,14)
InChIKeyLIJIFAPEIFGJHO-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.53
Rot. Bonds3

About 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid

4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid (PubChem CID 83389141) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid
PubChem CID83389141
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)5(1-6(13)14)4-2-11-12-3-4/h2-3,5H,1H2,(H,11,12)(H,13,14)
InChIKeyLIJIFAPEIFGJHO-UHFFFAOYSA-N
XLogP1.53
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid (CID 83389141) is 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid is O=C(O)CC(c1cn[nH]c1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid?
The InChIKey is LIJIFAPEIFGJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)5(1-6(13)14)4-2-11-12-3-4/h2-3,5H,1H2,(H,11,12)(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid?
4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid has a molecular weight of 208.14 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 83389141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).