1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one

C17H20F3N3O — CID 67572624

IUPAC1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one
SMILESCN1CCCCC(C2CC(C(F)(F)F)=NN2c2ccccc2)C1=O
InChIInChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-15(17(18,19)20)21-23(14)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyHQEDWZMQNNTEAW-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.44
Rot. Bonds2

About 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one

1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one (PubChem CID 67572624) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one
PubChem CID67572624
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one
SMILESCN1CCCCC(C2CC(C(F)(F)F)=NN2c2ccccc2)C1=O
InChIInChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-15(17(18,19)20)21-23(14)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyHQEDWZMQNNTEAW-UHFFFAOYSA-N
XLogP3.44
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one
CID 67571563
1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-imine
CID 67572595
(3S)-1-methyl-3-[1-(2-phenylbenzoyl)piperidin-4-yl]azepan-2-one
CID 95832150
(1S,11R)-9-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199395
1-methyl-3-phenyl-3a,4,5,6,7,7a-hexahydroindazole
CID 13153343
3-amino-1-phenylazepan-2-one
CID 59657864
3-(methylamino)-1-phenylazepan-2-one
CID 20589821
(1S,11R)-9-methyl-2-[(1-methylindol-3-yl)methyl]-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199415
(4aR,7aS)-6-methyl-1-(2-methyl-3-phenylprop-2-enyl)-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridin-5-one
CID 154740554
2-(2-hydroxycycloheptyl)-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 55105787
ethane;5-methyl-2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole
CID 153380641
1-phenyl-2-(trifluoromethyl)piperidine
CID 144718854

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one?
The IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one (CID 67572624) is 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one.
What is the SMILES notation for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one?
The canonical SMILES for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one is CN1CCCCC(C2CC(C(F)(F)F)=NN2c2ccccc2)C1=O.
What is the InChIKey of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one?
The InChIKey is HQEDWZMQNNTEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-15(17(18,19)20)21-23(14)12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3.
What are the key properties of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one?
1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one has a molecular weight of 339.36 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]azepan-2-one is sourced from PubChem (CID 67572624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).