[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine

C16H28BrN3 — CID 81011059

IUPAC[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
SMILESCCc1nn(CC)c(CC2CCCCCC2CN)c1Br
InChIInChI=1S/C16H28BrN3/c1-3-14-16(17)15(20(4-2)19-14)10-12-8-6-5-7-9-13(12)11-18/h12-13H,3-11,18H2,1-2H3
InChIKeyQLHFEYJEVISOEV-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.93
Rot. Bonds5

About [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine

[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine (PubChem CID 81011059) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine.

Molecular Properties

Compound Name[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
PubChem CID81011059
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine
SMILESCCc1nn(CC)c(CC2CCCCCC2CN)c1Br
InChIInChI=1S/C16H28BrN3/c1-3-14-16(17)15(20(4-2)19-14)10-12-8-6-5-7-9-13(12)11-18/h12-13H,3-11,18H2,1-2H3
InChIKeyQLHFEYJEVISOEV-UHFFFAOYSA-N
XLogP3.93
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine?
The IUPAC name of [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine (CID 81011059) is [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine.
What is the SMILES notation for [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine?
The canonical SMILES for [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine is CCc1nn(CC)c(CC2CCCCCC2CN)c1Br.
What is the InChIKey of [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine?
The InChIKey is QLHFEYJEVISOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-3-14-16(17)15(20(4-2)19-14)10-12-8-6-5-7-9-13(12)11-18/h12-13H,3-11,18H2,1-2H3.
What are the key properties of [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine?
[2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine has a molecular weight of 342.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cycloheptyl]methanamine is sourced from PubChem (CID 81011059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).