[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone

C14H17BrN4O — CID 103122477

IUPAC[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
SMILESO=C(c1cnn2ccncc12)N1CCCCC1CCBr
InChIInChI=1S/C14H17BrN4O/c15-5-4-11-3-1-2-7-18(11)14(20)12-9-17-19-8-6-16-10-13(12)19/h6,8-11H,1-5,7H2
InChIKeyNPRWUCRXUXJJMY-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.51
Rot. Bonds3

About [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone

[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone (PubChem CID 103122477) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone.

Molecular Properties

Compound Name[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
PubChem CID103122477
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
SMILESO=C(c1cnn2ccncc12)N1CCCCC1CCBr
InChIInChI=1S/C14H17BrN4O/c15-5-4-11-3-1-2-7-18(11)14(20)12-9-17-19-8-6-16-10-13(12)19/h6,8-11H,1-5,7H2
InChIKeyNPRWUCRXUXJJMY-UHFFFAOYSA-N
XLogP2.51
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 103122459
[2-(2-hydroxypropyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone
CID 103120401
N'-hydroxy-1-(pyrazolo[1,5-a]pyrazine-3-carbonyl)piperidine-2-carboximidamide
CID 103121544
pyrazolo[1,5-a]pyrazin-3-yl(pyrrolidin-1-yl)methanone
CID 103120002
[2-(2-bromoethyl)piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922727
(3S)-3-ethyl-4-(pyrazolo[1,5-a]pyrazine-3-carbonyl)-1,4-diazepan-2-one
CID 138024647
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
[2-(chloromethyl)pyrrolidin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 103122402
pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 67123720
N-cyclopentylpyrazolo[1,5-a]pyrazine-3-carboxamide
CID 103119999
2-[1-(pyrazolo[1,5-a]pyrazine-3-carbonyl)piperidin-3-yl]acetic acid
CID 103116719
3-[1-(3-bromopyridine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 120536755

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone?
The IUPAC name of [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone (CID 103122477) is [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone.
What is the SMILES notation for [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone?
The canonical SMILES for [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone is O=C(c1cnn2ccncc12)N1CCCCC1CCBr.
What is the InChIKey of [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone?
The InChIKey is NPRWUCRXUXJJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c15-5-4-11-3-1-2-7-18(11)14(20)12-9-17-19-8-6-16-10-13(12)19/h6,8-11H,1-5,7H2.
What are the key properties of [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone?
[2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone has a molecular weight of 337.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)piperidin-1-yl]-pyrazolo[1,5-a]pyrazin-3-ylmethanone is sourced from PubChem (CID 103122477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).