3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one

C14H22BrN3O — CID 104679680

IUPAC3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
SMILESCCc1nn(CC)c(CC2CCCCNC2=O)c1Br
InChIInChI=1S/C14H22BrN3O/c1-3-11-13(15)12(18(4-2)17-11)9-10-7-5-6-8-16-14(10)19/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeyISAMRMIZHCYNDY-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.69
Rot. Bonds4

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

3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one (PubChem CID 104679680) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
PubChem CID104679680
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one
SMILESCCc1nn(CC)c(CC2CCCCNC2=O)c1Br
InChIInChI=1S/C14H22BrN3O/c1-3-11-13(15)12(18(4-2)17-11)9-10-7-5-6-8-16-14(10)19/h10H,3-9H2,1-2H3,(H,16,19)
InChIKeyISAMRMIZHCYNDY-UHFFFAOYSA-N
XLogP2.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one?
The IUPAC name of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one (CID 104679680) is 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one.
What is the SMILES notation for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one?
The canonical SMILES for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one is CCc1nn(CC)c(CC2CCCCNC2=O)c1Br.
What is the InChIKey of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one?
The InChIKey is ISAMRMIZHCYNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-11-13(15)12(18(4-2)17-11)9-10-7-5-6-8-16-14(10)19/h10H,3-9H2,1-2H3,(H,16,19).
What are the key properties of 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one?
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one has a molecular weight of 328.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]azepan-2-one is sourced from PubChem (CID 104679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).