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

C9H12BrF2N3 — CID 136837317

IUPAC3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C9H12BrF2N3/c1-2-5-7(10)9-13-4-3-6(8(11)12)15(9)14-5/h6,8,13H,2-4H2,1H3
InChIKeyDZGNUXBZHLYWDI-UHFFFAOYSA-N
MW280.12 g/mol
LogP2.83
Rot. Bonds2

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

3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136837317) has the molecular formula C9H12BrF2N3 and a molecular weight of 280.12 g/mol. Its IUPAC name is 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136837317
Molecular FormulaC9H12BrF2N3
Molecular Weight280.12 g/mol
Exact Mass279.02
IUPAC Name3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NCCC2C(F)F
InChIInChI=1S/C9H12BrF2N3/c1-2-5-7(10)9-13-4-3-6(8(11)12)15(9)14-5/h6,8,13H,2-4H2,1H3
InChIKeyDZGNUXBZHLYWDI-UHFFFAOYSA-N
XLogP2.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136837317) is 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCc1nn2c(c1Br)NCCC2C(F)F.
What is the InChIKey of 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is DZGNUXBZHLYWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3/c1-2-5-7(10)9-13-4-3-6(8(11)12)15(9)14-5/h6,8,13H,2-4H2,1H3.
What are the key properties of 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 280.12 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(difluoromethyl)-2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136837317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).