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

C11H17BrN4O — CID 80665317

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C11H17BrN4O/c12-2-5-15-3-1-4-16(7-6-15)11(17)10-8-13-14-9-10/h8-9H,1-7H2,(H,13,14)
InChIKeyPPVXKVKEVOGGSX-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.95
Rot. Bonds3

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

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 80665317) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID80665317
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCN(CCBr)CC1
InChIInChI=1S/C11H17BrN4O/c12-2-5-15-3-1-4-16(7-6-15)11(17)10-8-13-14-9-10/h8-9H,1-7H2,(H,13,14)
InChIKeyPPVXKVKEVOGGSX-UHFFFAOYSA-N
XLogP0.95
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.95
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)piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660526
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
(4-propylpiperazin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 43582709
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
1H-pyrazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60786982
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
N'-hydroxy-2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]ethanimidamide
CID 77012033
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone (CID 80665317) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is PPVXKVKEVOGGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c12-2-5-15-3-1-4-16(7-6-15)11(17)10-8-13-14-9-10/h8-9H,1-7H2,(H,13,14).
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 301.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 80665317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).