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

C17H20F3N3O — CID 67571563

IUPAC1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one
SMILESCN1CCCCC(C2CN(c3ccccc3)N=C2C(F)(F)F)C1=O
InChIInChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-23(12-7-3-2-4-8-12)21-15(14)17(18,19)20/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyRKWDYUCLWBGACT-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.30
Rot. Bonds2

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

1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one (PubChem CID 67571563) 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-4-yl]azepan-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one
PubChem CID67571563
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one
SMILESCN1CCCCC(C2CN(c3ccccc3)N=C2C(F)(F)F)C1=O
InChIInChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-23(12-7-3-2-4-8-12)21-15(14)17(18,19)20/h2-4,7-8,13-14H,5-6,9-11H2,1H3
InChIKeyRKWDYUCLWBGACT-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one?
The IUPAC name of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one (CID 67571563) is 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one.
What is the SMILES notation for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one?
The canonical SMILES for 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one is CN1CCCCC(C2CN(c3ccccc3)N=C2C(F)(F)F)C1=O.
What is the InChIKey of 1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one?
The InChIKey is RKWDYUCLWBGACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-22-10-6-5-9-13(16(22)24)14-11-23(12-7-3-2-4-8-12)21-15(14)17(18,19)20/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-4-yl]azepan-2-one?
1-methyl-3-[2-phenyl-5-(trifluoromethyl)-3,4-dihydropyrazol-4-yl]azepan-2-one has a molecular weight of 339.36 g/mol, XLogP of 3.30, 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-4-yl]azepan-2-one is sourced from PubChem (CID 67571563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).