5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid

C10H13F3N2O2 — CID 166663549

IUPAC5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid
SMILESCC(C)(C(CC(=O)O)n1cccn1)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-9(2,10(11,12)13)7(6-8(16)17)15-5-3-4-14-15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyRBJRTNGIODOXES-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.49
Rot. Bonds4

About 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid

5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid (PubChem CID 166663549) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid
PubChem CID166663549
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid
SMILESCC(C)(C(CC(=O)O)n1cccn1)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-9(2,10(11,12)13)7(6-8(16)17)15-5-3-4-14-15/h3-5,7H,6H2,1-2H3,(H,16,17)
InChIKeyRBJRTNGIODOXES-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid?
The IUPAC name of 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid (CID 166663549) is 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid?
The canonical SMILES for 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid is CC(C)(C(CC(=O)O)n1cccn1)C(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid?
The InChIKey is RBJRTNGIODOXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-9(2,10(11,12)13)7(6-8(16)17)15-5-3-4-14-15/h3-5,7H,6H2,1-2H3,(H,16,17).
What are the key properties of 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid?
5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4,4-dimethyl-3-pyrazol-1-ylpentanoic acid is sourced from PubChem (CID 166663549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).