1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C13H18F3N3O2 — CID 116635996

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCCC1CO
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11-5-7-18(17-11)8-12(21)19-6-3-1-2-4-10(19)9-20/h5,7,10,20H,1-4,6,8-9H2
InChIKeyZUHYPAAIUIHBAM-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.67
Rot. Bonds3

About 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 116635996) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID116635996
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCCCCC1CO
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)11-5-7-18(17-11)8-12(21)19-6-3-1-2-4-10(19)9-20/h5,7,10,20H,1-4,6,8-9H2
InChIKeyZUHYPAAIUIHBAM-UHFFFAOYSA-N
XLogP1.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 128993663
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-3-carboxylic acid
CID 43355789
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 43393908
3-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 102776035
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 43421717
ethyl 1-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]oxyacetyl]piperidine-2-carboxylate
CID 55401908
1-(oxazinan-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 113375826
1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 131962010
1-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 155944740
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 66260539
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(triazol-1-yl)ethanone
CID 115348314

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 116635996) is 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ZUHYPAAIUIHBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)11-5-7-18(17-11)8-12(21)19-6-3-1-2-4-10(19)9-20/h5,7,10,20H,1-4,6,8-9H2.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 305.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 116635996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).