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

C13H19BrF3N3 — CID 136838625

IUPAC3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)CCc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-7(2)4-5-9-11(14)12-18-8(3)6-10(13(15,16)17)20(12)19-9/h7-8,10,18H,4-6H2,1-3H3
InChIKeyBTSKWSGPRMZZLP-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.54
Rot. Bonds3

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

3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838625) has the molecular formula C13H19BrF3N3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838625
Molecular FormulaC13H19BrF3N3
Molecular Weight354.21 g/mol
Exact Mass353.07
IUPAC Name3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)CCc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C13H19BrF3N3/c1-7(2)4-5-9-11(14)12-18-8(3)6-10(13(15,16)17)20(12)19-9/h7-8,10,18H,4-6H2,1-3H3
InChIKeyBTSKWSGPRMZZLP-UHFFFAOYSA-N
XLogP4.54
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.54
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-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838625) is 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)CCc1nn2c(c1Br)NC(C)CC2C(F)(F)F.
What is the InChIKey of 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is BTSKWSGPRMZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrF3N3/c1-7(2)4-5-9-11(14)12-18-8(3)6-10(13(15,16)17)20(12)19-9/h7-8,10,18H,4-6H2,1-3H3.
What are the key properties of 3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-5-methyl-2-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 354.21 g/mol, XLogP of 4.54, 3 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-(3-methylbutyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).