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

C10H13BrF3N3 — CID 136837326

IUPAC3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C10H13BrF3N3/c1-3-6-8(11)9-15-5(2)4-7(10(12,13)14)17(9)16-6/h5,7,15H,3-4H2,1-2H3
InChIKeyWYPYLTYXYQCTOG-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.52
Rot. Bonds1

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

3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136837326) has the molecular formula C10H13BrF3N3 and a molecular weight of 312.13 g/mol. Its IUPAC name is 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136837326
Molecular FormulaC10H13BrF3N3
Molecular Weight312.13 g/mol
Exact Mass311.02
IUPAC Name3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCc1nn2c(c1Br)NC(C)CC2C(F)(F)F
InChIInChI=1S/C10H13BrF3N3/c1-3-6-8(11)9-15-5(2)4-7(10(12,13)14)17(9)16-6/h5,7,15H,3-4H2,1-2H3
InChIKeyWYPYLTYXYQCTOG-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136328646
3-bromo-2,6-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136329534
3-Bromo-2-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136841796
3-bromo-4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-2-amine
CID 155436306
3-Bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135646603
1,3-Dimethyl-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-b]pyridine
CID 135833151
(7R)-3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135897008
(7S)-3-bromo-2-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 135897009
1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine
CID 136326599
3-bromo-7-(difluoromethyl)-2-ethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837317
3-bromo-2-ethyl-7-(trifluoromethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837339
7-(difluoromethyl)-2-ethyl-3-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidine
CID 136837972

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136837326) is 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCc1nn2c(c1Br)NC(C)CC2C(F)(F)F.
What is the InChIKey of 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is WYPYLTYXYQCTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3/c1-3-6-8(11)9-15-5(2)4-7(10(12,13)14)17(9)16-6/h5,7,15H,3-4H2,1-2H3.
What are the key properties of 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 312.13 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethyl-5-methyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).