1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

C16H26BrN3O — CID 116602224

IUPAC1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(CN)CCCCCC2)c1Br
InChIInChI=1S/C16H26BrN3O/c1-3-12-15(17)13(20(2)19-12)10-14(21)16(11-18)8-6-4-5-7-9-16/h3-11,18H2,1-2H3
InChIKeyHWGJMGAWZQBQOA-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.16
Rot. Bonds5

About 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone

1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (PubChem CID 116602224) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
PubChem CID116602224
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(CN)CCCCCC2)c1Br
InChIInChI=1S/C16H26BrN3O/c1-3-12-15(17)13(20(2)19-12)10-14(21)16(11-18)8-6-4-5-7-9-16/h3-11,18H2,1-2H3
InChIKeyHWGJMGAWZQBQOA-UHFFFAOYSA-N
XLogP3.16
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187107
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116584424
1-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 103451661
1-[1-(aminomethyl)cycloheptyl]-2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116602069
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116554748
1-[1-(aminomethyl)cyclohexyl]-2-(1,3-diethylpyrazol-5-yl)ethanone
CID 116600727

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone (CID 116602224) is 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is CCc1nn(C)c(CC(=O)C2(CN)CCCCCC2)c1Br.
What is the InChIKey of 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
The InChIKey is HWGJMGAWZQBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-3-12-15(17)13(20(2)19-12)10-14(21)16(11-18)8-6-4-5-7-9-16/h3-11,18H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone?
1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone has a molecular weight of 356.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone is sourced from PubChem (CID 116602224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).