[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone

C10H15BrN4O — CID 80660526

IUPAC[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCN(CCBr)CC1
InChIInChI=1S/C10H15BrN4O/c11-1-2-14-3-5-15(6-4-14)10(16)9-7-12-13-8-9/h7-8H,1-6H2,(H,12,13)
InChIKeyQQRZATQDHQESOW-UHFFFAOYSA-N
MW287.16 g/mol
LogP0.56
Rot. Bonds3

About [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone

[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 80660526) has the molecular formula C10H15BrN4O and a molecular weight of 287.16 g/mol. Its IUPAC name is [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID80660526
Molecular FormulaC10H15BrN4O
Molecular Weight287.16 g/mol
Exact Mass286.04
IUPAC Name[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCN(CCBr)CC1
InChIInChI=1S/C10H15BrN4O/c11-1-2-14-3-5-15(6-4-14)10(16)9-7-12-13-8-9/h7-8H,1-6H2,(H,12,13)
InChIKeyQQRZATQDHQESOW-UHFFFAOYSA-N
XLogP0.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
(4-propylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582709
1H-pyrazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60786982
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
N'-hydroxy-2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]ethanimidamide
CID 77012033
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114801677
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
1H-pyrazol-4-yl-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 60786486
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 60788153
1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone (CID 80660526) is [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is QQRZATQDHQESOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O/c11-1-2-14-3-5-15(6-4-14)10(16)9-7-12-13-8-9/h7-8H,1-6H2,(H,12,13).
What are the key properties of [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone?
[4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 287.16 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 80660526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).