3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid

C10H11F3N2O5 — CID 150891173

IUPAC3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid
SMILESCC(C)(COc1nn(C(=O)O)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5/c1-9(2,10(11,12)13)4-20-6-5(7(16)17)3-15(14-6)8(18)19/h3H,4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKYBACCXGGUUNLP-UHFFFAOYSA-N
MW296.20 g/mol
LogP2.07
Rot. Bonds4

About 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid

3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid (PubChem CID 150891173) has the molecular formula C10H11F3N2O5 and a molecular weight of 296.20 g/mol. Its IUPAC name is 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid
PubChem CID150891173
Molecular FormulaC10H11F3N2O5
Molecular Weight296.20 g/mol
Exact Mass296.06
IUPAC Name3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid
SMILESCC(C)(COc1nn(C(=O)O)cc1C(=O)O)C(F)(F)F
InChIInChI=1S/C10H11F3N2O5/c1-9(2,10(11,12)13)4-20-6-5(7(16)17)3-15(14-6)8(18)19/h3H,4H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyKYBACCXGGUUNLP-UHFFFAOYSA-N
XLogP2.07
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid?
The IUPAC name of 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid (CID 150891173) is 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid.
What is the SMILES notation for 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid?
The canonical SMILES for 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid is CC(C)(COc1nn(C(=O)O)cc1C(=O)O)C(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid?
The InChIKey is KYBACCXGGUUNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O5/c1-9(2,10(11,12)13)4-20-6-5(7(16)17)3-15(14-6)8(18)19/h3H,4H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid?
3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1,4-dicarboxylic acid is sourced from PubChem (CID 150891173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).