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

C12H17BrF3N3 — CID 136838985

IUPAC3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)Cc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C12H17BrF3N3/c1-6(2)4-8-10(13)11-17-7(3)5-9(12(14,15)16)19(11)18-8/h6-7,9,17H,4-5H2,1-3H3
InChIKeyMTJZNFOYAKKXLI-UHFFFAOYSA-N
MW340.19 g/mol
LogP4.15
Rot. Bonds2

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

3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838985) has the molecular formula C12H17BrF3N3 and a molecular weight of 340.19 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838985
Molecular FormulaC12H17BrF3N3
Molecular Weight340.19 g/mol
Exact Mass339.06
IUPAC Name3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)Cc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C12H17BrF3N3/c1-6(2)4-8-10(13)11-17-7(3)5-9(12(14,15)16)19(11)18-8/h6-7,9,17H,4-5H2,1-3H3
InChIKeyMTJZNFOYAKKXLI-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838985) is 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)Cc1nn2c(c1Br)NC(C)CC2C(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is MTJZNFOYAKKXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrF3N3/c1-6(2)4-8-10(13)11-17-7(3)5-9(12(14,15)16)19(11)18-8/h6-7,9,17H,4-5H2,1-3H3.
What are the key properties of 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 340.19 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-2-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).