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

C8H9BrF3N3 — CID 135646603

IUPAC3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C8H9BrF3N3/c1-4-6(9)7-13-3-2-5(8(10,11)12)15(7)14-4/h5,13H,2-3H2,1H3
InChIKeyJXGVTMSDWAKTMK-UHFFFAOYSA-N
MW284.08 g/mol
LogP2.87
Rot. Bonds

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

3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 135646603) has the molecular formula C8H9BrF3N3 and a molecular weight of 284.08 g/mol. Its IUPAC name is 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID135646603
Molecular FormulaC8H9BrF3N3
Molecular Weight284.08 g/mol
Exact Mass282.99
IUPAC Name3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C8H9BrF3N3/c1-4-6(9)7-13-3-2-5(8(10,11)12)15(7)14-4/h5,13H,2-3H2,1H3
InChIKeyJXGVTMSDWAKTMK-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 135646603) is 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is Cc1nn2c(c1Br)NCCC2C(F)(F)F.
What is the InChIKey of 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is JXGVTMSDWAKTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3/c1-4-6(9)7-13-3-2-5(8(10,11)12)15(7)14-4/h5,13H,2-3H2,1H3.
What are the key properties of 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 284.08 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 135646603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).