1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine

C16H28BrN3 — CID 80603664

IUPAC1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
SMILESCCc1nn(CC)c(CC2(N)CCCCCCC2)c1Br
InChIInChI=1S/C16H28BrN3/c1-3-13-15(17)14(20(4-2)19-13)12-16(18)10-8-6-5-7-9-11-16/h3-12,18H2,1-2H3
InChIKeyVPCPIILDYOOTHH-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.21
Rot. Bonds4

About 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine (PubChem CID 80603664) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
PubChem CID80603664
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
SMILESCCc1nn(CC)c(CC2(N)CCCCCCC2)c1Br
InChIInChI=1S/C16H28BrN3/c1-3-13-15(17)14(20(4-2)19-13)12-16(18)10-8-6-5-7-9-11-16/h3-12,18H2,1-2H3
InChIKeyVPCPIILDYOOTHH-UHFFFAOYSA-N
XLogP4.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80692467
N-[[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024898
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-fluorocyclohexan-1-amine
CID 112567519
4-bromo-5-[(2-cyclopropylpyrrolidin-2-yl)methyl]-1,3-diethylpyrazole
CID 66466489
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
CID 81011059
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(2-methylthiolan-2-yl)ethanol
CID 105109515
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 115337855
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449696
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
[2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylcyclopropyl)ethyl]hydrazine
CID 105253505
2-(4-bromo-1,3-diethylpyrazol-5-yl)-N-methyl-1-(2-methylthiolan-2-yl)ethanamine
CID 105162267

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine?
The IUPAC name of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine (CID 80603664) is 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine.
What is the SMILES notation for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine?
The canonical SMILES for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine is CCc1nn(CC)c(CC2(N)CCCCCCC2)c1Br.
What is the InChIKey of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine?
The InChIKey is VPCPIILDYOOTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-3-13-15(17)14(20(4-2)19-13)12-16(18)10-8-6-5-7-9-11-16/h3-12,18H2,1-2H3.
What are the key properties of 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine?
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine has a molecular weight of 342.33 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine is sourced from PubChem (CID 80603664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).