4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine

C16H23BrN4 — CID 104734126

IUPAC4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine
SMILESCC(C)c1cc2c(N3CCCC(CCBr)C3)nccn2n1
InChIInChI=1S/C16H23BrN4/c1-12(2)14-10-15-16(18-7-9-21(15)19-14)20-8-3-4-13(11-20)5-6-17/h7,9-10,12-13H,3-6,8,11H2,1-2H3
InChIKeyLECBZLXIIQTJTA-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.85
Rot. Bonds4

About 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine

4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine (PubChem CID 104734126) has the molecular formula C16H23BrN4 and a molecular weight of 351.29 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine
PubChem CID104734126
Molecular FormulaC16H23BrN4
Molecular Weight351.29 g/mol
Exact Mass350.11
IUPAC Name4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine
SMILESCC(C)c1cc2c(N3CCCC(CCBr)C3)nccn2n1
InChIInChI=1S/C16H23BrN4/c1-12(2)14-10-15-16(18-7-9-21(15)19-14)20-8-3-4-13(11-20)5-6-17/h7,9-10,12-13H,3-6,8,11H2,1-2H3
InChIKeyLECBZLXIIQTJTA-UHFFFAOYSA-N
XLogP3.85
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine?
The IUPAC name of 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine (CID 104734126) is 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine?
The canonical SMILES for 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine is CC(C)c1cc2c(N3CCCC(CCBr)C3)nccn2n1.
What is the InChIKey of 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine?
The InChIKey is LECBZLXIIQTJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4/c1-12(2)14-10-15-16(18-7-9-21(15)19-14)20-8-3-4-13(11-20)5-6-17/h7,9-10,12-13H,3-6,8,11H2,1-2H3.
What are the key properties of 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine?
4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine has a molecular weight of 351.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)piperidin-1-yl]-2-propan-2-ylpyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 104734126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).