5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C12H16F3N3O2 — CID 3145960

IUPAC5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)
InChIKeyYKJBBJYORBOEOO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.91
Rot. Bonds1

About 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid

5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 3145960) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID3145960
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20)
InChIKeyYKJBBJYORBOEOO-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,5,6,7-Tetrahydro-5-(1-methylcyclopropyl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 3145958
5-Cyclopropyl-4,5,6,7-tetrahydro-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 3145957
Ethyl 5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2964195
5-Methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2964196
7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 2983756
5-Isopropyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3145959
Ethyl 5-methyl-7-(pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 2981135
5-Methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3133659
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135646598
5-Methyl-7-(1,1,2,2,2-pentafluoroethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4739364
7-(Difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 145923974
rac-ethyl (5R,7R)-5-methyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 974428

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 3145960) is 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC(C)(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1.
What is the InChIKey of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is YKJBBJYORBOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-11(2,3)7-5-8(12(13,14)15)18-9(16-7)4-6(17-18)10(19)20/h4,7-8,16H,5H2,1-3H3,(H,19,20).
What are the key properties of 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 3145960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).