3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C11H15BrF3N3 — CID 136838995

IUPAC3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)Cc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C11H15BrF3N3/c1-6(2)5-7-9(12)10-16-4-3-8(11(13,14)15)18(10)17-7/h6,8,16H,3-5H2,1-2H3
InChIKeyAIXFZBBPUVLLKN-UHFFFAOYSA-N
MW326.16 g/mol
LogP3.76
Rot. Bonds2

About 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838995) has the molecular formula C11H15BrF3N3 and a molecular weight of 326.16 g/mol. Its IUPAC name is 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838995
Molecular FormulaC11H15BrF3N3
Molecular Weight326.16 g/mol
Exact Mass325.04
IUPAC Name3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)Cc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C11H15BrF3N3/c1-6(2)5-7-9(12)10-16-4-3-8(11(13,14)15)18(10)17-7/h6,8,16H,3-5H2,1-2H3
InChIKeyAIXFZBBPUVLLKN-UHFFFAOYSA-N
XLogP3.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838995) is 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)Cc1nn2c(c1Br)NCCC2C(F)(F)F.
What is the InChIKey of 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is AIXFZBBPUVLLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrF3N3/c1-6(2)5-7-9(12)10-16-4-3-8(11(13,14)15)18(10)17-7/h6,8,16H,3-5H2,1-2H3.
What are the key properties of 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 326.16 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).