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

C14H21BrF3N3 — CID 136838302

IUPAC3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C14H21BrF3N3/c1-3-5-6-9(4-2)12-11(15)13-19-8-7-10(14(16,17)18)21(13)20-12/h9-10,19H,3-8H2,1-2H3
InChIKeyVWZGOVMEINKHBO-UHFFFAOYSA-N
MW368.24 g/mol
LogP5.25
Rot. Bonds5

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

3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838302) has the molecular formula C14H21BrF3N3 and a molecular weight of 368.24 g/mol. Its IUPAC name is 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838302
Molecular FormulaC14H21BrF3N3
Molecular Weight368.24 g/mol
Exact Mass367.09
IUPAC Name3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCC(CC)c1nn2c(c1Br)NCCC2C(F)(F)F
InChIInChI=1S/C14H21BrF3N3/c1-3-5-6-9(4-2)12-11(15)13-19-8-7-10(14(16,17)18)21(13)20-12/h9-10,19H,3-8H2,1-2H3
InChIKeyVWZGOVMEINKHBO-UHFFFAOYSA-N
XLogP5.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.24
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838302) is 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCCC(CC)c1nn2c(c1Br)NCCC2C(F)(F)F.
What is the InChIKey of 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is VWZGOVMEINKHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF3N3/c1-3-5-6-9(4-2)12-11(15)13-19-8-7-10(14(16,17)18)21(13)20-12/h9-10,19H,3-8H2,1-2H3.
What are the key properties of 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 368.24 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-heptan-3-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).