2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one

C16H24F3N3O2 — CID 75498745

IUPAC2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCOCCC1C
InChIInChI=1S/C16H24F3N3O2/c1-10-5-7-24-8-6-21(10)15(23)11(2)14-12(3)20-22(13(14)4)9-16(17,18)19/h10-11H,5-9H2,1-4H3
InChIKeyQJKQFPYSALKGDL-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.80
Rot. Bonds3

About 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one

2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one (PubChem CID 75498745) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one
PubChem CID75498745
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one
SMILESCc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCOCCC1C
InChIInChI=1S/C16H24F3N3O2/c1-10-5-7-24-8-6-21(10)15(23)11(2)14-12(3)20-22(13(14)4)9-16(17,18)19/h10-11H,5-9H2,1-4H3
InChIKeyQJKQFPYSALKGDL-UHFFFAOYSA-N
XLogP2.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one?
The IUPAC name of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one (CID 75498745) is 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one?
The canonical SMILES for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one is Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N1CCOCCC1C.
What is the InChIKey of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one?
The InChIKey is QJKQFPYSALKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-10-5-7-24-8-6-21(10)15(23)11(2)14-12(3)20-22(13(14)4)9-16(17,18)19/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one?
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(5-methyl-1,4-oxazepan-4-yl)propan-1-one is sourced from PubChem (CID 75498745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).