3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C10H13F3N2O2 — CID 70817563

IUPAC3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)7(8(16)17)15-5-6(4-14-15)10(11,12)13/h4-5,7H,1-3H3,(H,16,17)
InChIKeyLLMLHRPVZFOQQL-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.57
Rot. Bonds2

About 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid

3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 70817563) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID70817563
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC(C)(C)C(C(=O)O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)7(8(16)17)15-5-6(4-14-15)10(11,12)13/h4-5,7H,1-3H3,(H,16,17)
InChIKeyLLMLHRPVZFOQQL-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 70817563) is 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC(C)(C)C(C(=O)O)n1cc(C(F)(F)F)cn1.
What is the InChIKey of 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is LLMLHRPVZFOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-9(2,3)7(8(16)17)15-5-6(4-14-15)10(11,12)13/h4-5,7H,1-3H3,(H,16,17).
What are the key properties of 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 70817563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).