4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

C12H12F3N3O3 — CID 82271515

IUPAC4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)cc(=O)n2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3N3O3/c1-6(2)5-17-7(11(20)21)3-10(19)18-9(17)4-8(16-18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyKNAHSPJKVCUTKD-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.87
Rot. Bonds3

About 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid

4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 82271515) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
PubChem CID82271515
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
SMILESCC(C)Cn1c(C(=O)O)cc(=O)n2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3N3O3/c1-6(2)5-17-7(11(20)21)3-10(19)18-9(17)4-8(16-18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,20,21)
InChIKeyKNAHSPJKVCUTKD-UHFFFAOYSA-N
XLogP1.87
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic 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 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 82271515) is 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is CC(C)Cn1c(C(=O)O)cc(=O)n2nc(C(F)(F)F)cc12.
What is the InChIKey of 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
The InChIKey is KNAHSPJKVCUTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c1-6(2)5-17-7(11(20)21)3-10(19)18-9(17)4-8(16-18)12(13,14)15/h3-4,6H,5H2,1-2H3,(H,20,21).
What are the key properties of 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid?
4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 303.24 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-7-oxo-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 82271515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).