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

C11H14F3N3O2 — CID 3145959

IUPAC5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19)
InChIKeyDYFYZGAIKLZWSA-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.52
Rot. Bonds2

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

5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 3145959) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
PubChem CID3145959
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
SMILESCC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1
InChIInChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19)
InChIKeyDYFYZGAIKLZWSA-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.52
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
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
US10118930, Example 46
CID 137018471
methyl 4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 137174733
5-tert-Butyl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3145960
7-(Trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 135646598
5-(1,3-dimethyl-1H-pyrazol-4-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3419294

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The IUPAC name of 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 3145959) is 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The canonical SMILES for 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is CC(C)C1CC(C(F)(F)F)n2nc(C(=O)O)cc2N1.
What is the InChIKey of 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
The InChIKey is DYFYZGAIKLZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-5(2)6-3-8(11(12,13)14)17-9(15-6)4-7(16-17)10(18)19/h4-6,8,15H,3H2,1-2H3,(H,18,19).
What are the key properties of 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid?
5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 3145959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).