(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C11H15F3N4O3S — CID 123489809

IUPAC(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOOSN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O3S/c1-20-21-22-17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyMTWTVGUDLGHTRE-UHFFFAOYSA-N
MW340.33 g/mol
LogP2.02
Rot. Bonds3

About (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 123489809) has the molecular formula C11H15F3N4O3S and a molecular weight of 340.33 g/mol. Its IUPAC name is (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID123489809
Molecular FormulaC11H15F3N4O3S
Molecular Weight340.33 g/mol
Exact Mass340.08
IUPAC Name(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOOSN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C11H15F3N4O3S/c1-20-21-22-17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyMTWTVGUDLGHTRE-UHFFFAOYSA-N
XLogP2.02
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Shi-16
CID 118526607
1,4-Diazepan-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526518
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]piperazin-1-yl]ethanone
CID 118526571
N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
(4-Methylsulfonyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526635
(4-Methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526639
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526683
N-[2-[acetyl(methyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526777
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 118526837
(4-Methylsulfonylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526845
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
(4-Tert-butyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526910

Frequently Asked Questions

What is the IUPAC name of (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 123489809) is (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is COOSN1CCCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is MTWTVGUDLGHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3S/c1-20-21-22-17-4-2-3-16(5-6-17)10(19)18-8-9(7-15-18)11(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
(4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 340.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylperoxysulfanyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 123489809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).