1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

C16H22F3N3O — CID 807834

IUPAC1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCCCC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)15-12-7-3-4-8-13(12)22(20-15)11-14(23)21-9-5-1-2-6-10-21/h1-11H2
InChIKeyQJVOQZRMAWANRC-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.18
Rot. Bonds2

About 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 807834) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID807834
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCCCC1
InChIInChI=1S/C16H22F3N3O/c17-16(18,19)15-12-7-3-4-8-13(12)22(20-15)11-14(23)21-9-5-1-2-6-10-21/h1-11H2
InChIKeyQJVOQZRMAWANRC-UHFFFAOYSA-N
XLogP3.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 788042
1-(4-Methyl-piperidin-1-yl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-ethanone
CID 649781
N-isobutyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 798599
N-(2-Morpholin-4-yl-ethyl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 647842
N-Cyclopentyl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 650832
1-[2-(4-morpholinyl)-2-oxoethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 807830
N-sec-Butyl-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetamide
CID 3136365
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300268
1-(3,5-Dimethylpiperidin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 168300272
N-cyclohexyl-N-methyl-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]acetamide
CID 1129754
N-propyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 2056737
N-(tert-butyl)-2-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)]acetamid e
CID 3136366

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 807834) is 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is QJVOQZRMAWANRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c17-16(18,19)15-12-7-3-4-8-13(12)22(20-15)11-14(23)21-9-5-1-2-6-10-21/h1-11H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 329.37 g/mol, XLogP of 3.18, 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-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 807834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).