2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone

C12H19N3O — CID 106758315

IUPAC2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)CC1CCCCCN1
InChIInChI=1S/C12H19N3O/c1-15-11(6-8-14-15)12(16)9-10-5-3-2-4-7-13-10/h6,8,10,13H,2-5,7,9H2,1H3
InChIKeySZKHNSYHOZBEJS-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.53
Rot. Bonds3

About 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone

2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone (PubChem CID 106758315) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone
PubChem CID106758315
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone
SMILESCn1nccc1C(=O)CC1CCCCCN1
InChIInChI=1S/C12H19N3O/c1-15-11(6-8-14-15)12(16)9-10-5-3-2-4-7-13-10/h6,8,10,13H,2-5,7,9H2,1H3
InChIKeySZKHNSYHOZBEJS-UHFFFAOYSA-N
XLogP1.53
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone (CID 106758315) is 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone is Cn1nccc1C(=O)CC1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone?
The InChIKey is SZKHNSYHOZBEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-15-11(6-8-14-15)12(16)9-10-5-3-2-4-7-13-10/h6,8,10,13H,2-5,7,9H2,1H3.
What are the key properties of 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone?
2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone has a molecular weight of 221.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(2-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 106758315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).