4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid

C10H13F3N2O2 — CID 132586268

IUPAC4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid
SMILESCC(C)c1ccn(C(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-6(2)7-3-4-15(14-7)8(5-9(16)17)10(11,12)13/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeySHZALQMZHXAJJR-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.58
Rot. Bonds4

About 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid

4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid (PubChem CID 132586268) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid
PubChem CID132586268
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid
SMILESCC(C)c1ccn(C(CC(=O)O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-6(2)7-3-4-15(14-7)8(5-9(16)17)10(11,12)13/h3-4,6,8H,5H2,1-2H3,(H,16,17)
InChIKeySHZALQMZHXAJJR-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid (CID 132586268) is 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid is CC(C)c1ccn(C(CC(=O)O)C(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid?
The InChIKey is SHZALQMZHXAJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6(2)7-3-4-15(14-7)8(5-9(16)17)10(11,12)13/h3-4,6,8H,5H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid?
4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 132586268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).