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

C16H20BrN3 — CID 136841681

IUPAC3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCc1nn2c(c1Br)NCCC2c1ccccc1
InChIInChI=1S/C16H20BrN3/c1-2-3-9-13-15(17)16-18-11-10-14(20(16)19-13)12-7-5-4-6-8-12/h4-8,14,18H,2-3,9-11H2,1H3
InChIKeyJIKKZDCPNFKXNW-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.39
Rot. Bonds4

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

3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136841681) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136841681
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCCc1nn2c(c1Br)NCCC2c1ccccc1
InChIInChI=1S/C16H20BrN3/c1-2-3-9-13-15(17)16-18-11-10-14(20(16)19-13)12-7-5-4-6-8-12/h4-8,14,18H,2-3,9-11H2,1H3
InChIKeyJIKKZDCPNFKXNW-UHFFFAOYSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136841681) is 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCCc1nn2c(c1Br)NCCC2c1ccccc1.
What is the InChIKey of 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is JIKKZDCPNFKXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c1-2-3-9-13-15(17)16-18-11-10-14(20(16)19-13)12-7-5-4-6-8-12/h4-8,14,18H,2-3,9-11H2,1H3.
What are the key properties of 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 334.26 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-butyl-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136841681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).