3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C11H16BrF2N3 — CID 137012081

IUPAC3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C11H16BrF2N3/c1-11(2,3)8-7(12)10-15-5-4-6(9(13)14)17(10)16-8/h6,9,15H,4-5H2,1-3H3
InChIKeyQJHMAUHSKLFAOH-UHFFFAOYSA-N
MW308.17 g/mol
LogP3.56
Rot. Bonds1

About 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 137012081) has the molecular formula C11H16BrF2N3 and a molecular weight of 308.17 g/mol. Its IUPAC name is 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID137012081
Molecular FormulaC11H16BrF2N3
Molecular Weight308.17 g/mol
Exact Mass307.05
IUPAC Name3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C11H16BrF2N3/c1-11(2,3)8-7(12)10-15-5-4-6(9(13)14)17(10)16-8/h6,9,15H,4-5H2,1-3H3
InChIKeyQJHMAUHSKLFAOH-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 137012081) is 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)(C)c1nn2c(c1Br)NCCC2C(F)F.
What is the InChIKey of 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is QJHMAUHSKLFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrF2N3/c1-11(2,3)8-7(12)10-15-5-4-6(9(13)14)17(10)16-8/h6,9,15H,4-5H2,1-3H3.
What are the key properties of 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 308.17 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butyl-7-(difluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 137012081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).