3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H20BrN3 — CID 136839419

IUPAC3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(c1Br)NCC(c1ccccc1)C2
InChIInChI=1S/C16H20BrN3/c1-16(2,3)14-13(17)15-18-9-12(10-20(15)19-14)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3
InChIKeyPOLXJTNVZIPCMJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.15
Rot. Bonds1

About 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136839419) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136839419
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCC(C)(C)c1nn2c(c1Br)NCC(c1ccccc1)C2
InChIInChI=1S/C16H20BrN3/c1-16(2,3)14-13(17)15-18-9-12(10-20(15)19-14)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3
InChIKeyPOLXJTNVZIPCMJ-UHFFFAOYSA-N
XLogP4.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-cyclopentyl-6-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841662
2-(2,2-dimethylpropyl)-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841050
2-ethyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136838851
6-phenyl-2-propan-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136839987
2-(3-methylthiophen-2-yl)-6-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136839457
2-methyl-6-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136710373
2-methyl-1-(3-phenylazetidin-1-yl)propan-2-ol
CID 104549809
1-tert-butyl-5-phenylpiperidin-3-amine
CID 67209278
(2S,4R)-2-tert-butyl-1-methyl-4-phenylpyrrolidine
CID 131847537
N-ethyl-2-methyl-2-[(3-phenylpyrrolidin-1-yl)methyl]butan-1-amine
CID 62255996
3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841681
(2R,5S)-2-methyl-5-phenylpiperidine
CID 95374662

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136839419) is 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CC(C)(C)c1nn2c(c1Br)NCC(c1ccccc1)C2.
What is the InChIKey of 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is POLXJTNVZIPCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-16(2,3)14-13(17)15-18-9-12(10-20(15)19-14)11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3.
What are the key properties of 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 334.26 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-tert-butyl-6-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136839419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).