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

C9H11BrF3N3 — CID 136837339

IUPAC3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C9H11BrF3N3/c1-2-5-7(10)8-14-4-3-6(9(11,12)13)16(8)15-5/h6,14H,2-4H2,1H3
InChIKeyHYTVFFBNHQARHR-UHFFFAOYSA-N
MW298.11 g/mol
LogP3.13
Rot. Bonds1

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

3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136837339) has the molecular formula C9H11BrF3N3 and a molecular weight of 298.11 g/mol. Its IUPAC name is 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136837339
Molecular FormulaC9H11BrF3N3
Molecular Weight298.11 g/mol
Exact Mass297.01
IUPAC Name3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C9H11BrF3N3/c1-2-5-7(10)8-14-4-3-6(9(11,12)13)16(8)15-5/h6,14H,2-4H2,1H3
InChIKeyHYTVFFBNHQARHR-UHFFFAOYSA-N
XLogP3.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136837339) is 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCc1nn2c(c1Br)NCCC2C(F)(F)F.
What is the InChIKey of 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is HYTVFFBNHQARHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3/c1-2-5-7(10)8-14-4-3-6(9(11,12)13)16(8)15-5/h6,14H,2-4H2,1H3.
What are the key properties of 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 298.11 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136837339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).