4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

C10H13F3N2O2 — CID 63154984

IUPAC4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)
InChIKeyBHMTWQDZLMOZGV-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.16
Rot. Bonds3

About 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid

4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (PubChem CID 63154984) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
PubChem CID63154984
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid
SMILESCc1nn(C)c(C)c1C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17)
InChIKeyBHMTWQDZLMOZGV-UHFFFAOYSA-N
XLogP2.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.16
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-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid (CID 63154984) is 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is Cc1nn(C)c(C)c1C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
The InChIKey is BHMTWQDZLMOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5-9(6(2)15(3)14-5)7(4-8(16)17)10(11,12)13/h7H,4H2,1-3H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid?
4,4,4-trifluoro-3-(1,3,5-trimethylpyrazol-4-yl)butanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.16, 3 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-(1,3,5-trimethylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 63154984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).