1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone

C16H25N3O — CID 5308236

IUPAC1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
SMILESCC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C16H25N3O/c1-13-6-7-15-14(10-13)11-19(17-15)12-16(20)18-8-4-2-3-5-9-18/h11,13H,2-10,12H2,1H3
InChIKeyLFJFVVRWPBZZPR-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.41
Rot. Bonds2

About 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone

1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone (PubChem CID 5308236) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
PubChem CID5308236
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone
SMILESCC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C16H25N3O/c1-13-6-7-15-14(10-13)11-19(17-15)12-16(20)18-8-4-2-3-5-9-18/h11,13H,2-10,12H2,1H3
InChIKeyLFJFVVRWPBZZPR-UHFFFAOYSA-N
XLogP2.41
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone (CID 5308236) is 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone is CC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone?
The InChIKey is LFJFVVRWPBZZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-6-7-15-14(10-13)11-19(17-15)12-16(20)18-8-4-2-3-5-9-18/h11,13H,2-10,12H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone?
1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone has a molecular weight of 275.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5-methyl-4,5,6,7-tetrahydroindazol-2-yl)ethanone is sourced from PubChem (CID 5308236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).