4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one

C13H18F3N3O2S — CID 126820023

IUPAC4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one
SMILESCC1CCS(=O)CCN1C(=O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2S/c1-10-3-7-22(21)8-6-18(10)12(20)9-11(13(14,15)16)19-5-2-4-17-19/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyZJUNWVJTZXVPNF-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.75
Rot. Bonds3

About 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one

4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one (PubChem CID 126820023) has the molecular formula C13H18F3N3O2S and a molecular weight of 337.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one
PubChem CID126820023
Molecular FormulaC13H18F3N3O2S
Molecular Weight337.37 g/mol
Exact Mass337.11
IUPAC Name4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one
SMILESCC1CCS(=O)CCN1C(=O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C13H18F3N3O2S/c1-10-3-7-22(21)8-6-18(10)12(20)9-11(13(14,15)16)19-5-2-4-17-19/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyZJUNWVJTZXVPNF-UHFFFAOYSA-N
XLogP1.75
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one (CID 126820023) is 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one is CC1CCS(=O)CCN1C(=O)CC(n1cccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one?
The InChIKey is ZJUNWVJTZXVPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2S/c1-10-3-7-22(21)8-6-18(10)12(20)9-11(13(14,15)16)19-5-2-4-17-19/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one?
4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one has a molecular weight of 337.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(5-methyl-1-oxo-1,4-thiazepan-4-yl)-3-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 126820023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).