1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone

C12H19N3O2 — CID 116636251

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCCCCC1CO
InChIInChI=1S/C12H19N3O2/c16-9-11-4-2-1-3-7-15(11)12(17)8-10-5-6-13-14-10/h5-6,11,16H,1-4,7-9H2,(H,13,14)
InChIKeyUWEAJAREKSZOIR-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.72
Rot. Bonds3

About 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone

1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone (PubChem CID 116636251) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
PubChem CID116636251
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone
SMILESO=C(Cc1ccn[nH]1)N1CCCCCC1CO
InChIInChI=1S/C12H19N3O2/c16-9-11-4-2-1-3-7-15(11)12(17)8-10-5-6-13-14-10/h5-6,11,16H,1-4,7-9H2,(H,13,14)
InChIKeyUWEAJAREKSZOIR-UHFFFAOYSA-N
XLogP0.72
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(2-phenylethyl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 97101247
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
2-[2-(aminomethyl)phenyl]-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634492
1-[3-(1-hydroxycyclopropyl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 138379141
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
ethyl 1-[2-(1H-pyrazol-5-yl)acetyl]pyrrolidine-2-carboxylate
CID 79139119
1-(3-aminopiperidin-1-yl)-2-(1H-pyrazol-5-yl)ethanone
CID 112530943
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 43421559
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 124621620
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone (CID 116636251) is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone is O=C(Cc1ccn[nH]1)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
The InChIKey is UWEAJAREKSZOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-9-11-4-2-1-3-7-15(11)12(17)8-10-5-6-13-14-10/h5-6,11,16H,1-4,7-9H2,(H,13,14).
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone?
1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone has a molecular weight of 237.30 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 116636251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).