1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

C15H25N3O — CID 116582497

IUPAC1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2CCCCCN2)n1
InChIInChI=1S/C15H25N3O/c1-3-12(2)18-10-8-13(17-18)11-15(19)14-7-5-4-6-9-16-14/h8,10,12,14,16H,3-7,9,11H2,1-2H3
InChIKeyIOEBXIKVVVMUQV-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.50
Rot. Bonds5

About 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone

1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (PubChem CID 116582497) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
PubChem CID116582497
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone
SMILESCCC(C)n1ccc(CC(=O)C2CCCCCN2)n1
InChIInChI=1S/C15H25N3O/c1-3-12(2)18-10-8-13(17-18)11-15(19)14-7-5-4-6-9-16-14/h8,10,12,14,16H,3-7,9,11H2,1-2H3
InChIKeyIOEBXIKVVVMUQV-UHFFFAOYSA-N
XLogP2.50
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidine
CID 64778907
2-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008175
2-(1-butan-2-ylpyrazol-3-yl)-1-(4-methylpiperidin-4-yl)ethanone
CID 116567499
2-(1-pentan-3-ylpyrazol-3-yl)-1-piperidin-3-ylethanone
CID 116548098
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116604011
2-(1-butan-2-ylpyrazol-3-yl)-1-(cyclohepten-1-yl)ethanone
CID 103450477
2-[(1-butan-2-ylpyrazol-3-yl)methyl-(pyrrolidin-2-ylmethyl)amino]ethanol
CID 106618052
1-(1-butan-2-ylpyrazol-3-yl)-3-methylbut-3-en-2-one
CID 103446393
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-ethoxycyclobutyl)propan-2-one
CID 103167885
2-(4-ethylphenyl)-1-piperidin-2-ylethanone
CID 116547776
1-(4-methylcyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 64772251
1-(1-butan-2-ylpyrazol-3-yl)-3-methylhexan-2-one
CID 114975559

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone (CID 116582497) is 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is CCC(C)n1ccc(CC(=O)C2CCCCCN2)n1.
What is the InChIKey of 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is IOEBXIKVVVMUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-12(2)18-10-8-13(17-18)11-15(19)14-7-5-4-6-9-16-14/h8,10,12,14,16H,3-7,9,11H2,1-2H3.
What are the key properties of 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone?
1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 263.38 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116582497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).