3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

C12H13BrF3N3 — CID 4774208

IUPAC3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1Br
InChIInChI=1S/C12H13BrF3N3/c1-6-9(13)10-17-7(11(2,3)4)5-8(12(14,15)16)19(10)18-6/h5H,1-4H3
InChIKeyBHRNUTPBMNSXMK-UHFFFAOYSA-N
MW336.16 g/mol
LogP4.12
Rot. Bonds

About 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 4774208) has the molecular formula C12H13BrF3N3 and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
PubChem CID4774208
Molecular FormulaC12H13BrF3N3
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Name3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1Br
InChIInChI=1S/C12H13BrF3N3/c1-6-9(13)10-17-7(11(2,3)4)5-8(12(14,15)16)19(10)18-6/h5H,1-4H3
InChIKeyBHRNUTPBMNSXMK-UHFFFAOYSA-N
XLogP4.12
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine (CID 4774208) is 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is Cc1nn2c(C(F)(F)F)cc(C(C)(C)C)nc2c1Br.
What is the InChIKey of 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is BHRNUTPBMNSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3/c1-6-9(13)10-17-7(11(2,3)4)5-8(12(14,15)16)19(10)18-6/h5H,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine?
3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 336.16 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 4774208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).