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

C13H11BrF3N3 — CID 136840994

IUPAC3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cccc(C2CCNc3c(Br)cnn32)c1
InChIInChI=1S/C13H11BrF3N3/c14-10-7-19-20-11(4-5-18-12(10)20)8-2-1-3-9(6-8)13(15,16)17/h1-3,6-7,11,18H,4-5H2
InChIKeyKLFZXYAVZJNQHY-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.07
Rot. Bonds1

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

3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136840994) has the molecular formula C13H11BrF3N3 and a molecular weight of 346.15 g/mol. Its IUPAC name is 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136840994
Molecular FormulaC13H11BrF3N3
Molecular Weight346.15 g/mol
Exact Mass345.01
IUPAC Name3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1cccc(C2CCNc3c(Br)cnn32)c1
InChIInChI=1S/C13H11BrF3N3/c14-10-7-19-20-11(4-5-18-12(10)20)8-2-1-3-9(6-8)13(15,16)17/h1-3,6-7,11,18H,4-5H2
InChIKeyKLFZXYAVZJNQHY-UHFFFAOYSA-N
XLogP4.07
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136840994) is 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is FC(F)(F)c1cccc(C2CCNc3c(Br)cnn32)c1.
What is the InChIKey of 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is KLFZXYAVZJNQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3/c14-10-7-19-20-11(4-5-18-12(10)20)8-2-1-3-9(6-8)13(15,16)17/h1-3,6-7,11,18H,4-5H2.
What are the key properties of 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 346.15 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136840994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).