azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone

C14H23N3O — CID 66120416

IUPACazepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCCCCC2)n(CC)n1
InChIInChI=1S/C14H23N3O/c1-3-12-11-13(17(4-2)15-12)14(18)16-9-7-5-6-8-10-16/h11H,3-10H2,1-2H3
InChIKeyXHADFLMLTYYNNM-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.48
Rot. Bonds3

About azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone

azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone (PubChem CID 66120416) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone
PubChem CID66120416
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Nameazepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CCCCCC2)n(CC)n1
InChIInChI=1S/C14H23N3O/c1-3-12-11-13(17(4-2)15-12)14(18)16-9-7-5-6-8-10-16/h11H,3-10H2,1-2H3
InChIKeyXHADFLMLTYYNNM-UHFFFAOYSA-N
XLogP2.48
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone?
The IUPAC name of azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone (CID 66120416) is azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone.
What is the SMILES notation for azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone?
The canonical SMILES for azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CCCCCC2)n(CC)n1.
What is the InChIKey of azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone?
The InChIKey is XHADFLMLTYYNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-12-11-13(17(4-2)15-12)14(18)16-9-7-5-6-8-10-16/h11H,3-10H2,1-2H3.
What are the key properties of azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone?
azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone has a molecular weight of 249.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(1,3-diethylpyrazol-5-yl)methanone is sourced from PubChem (CID 66120416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).