(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

C10H13F3N4O3S — CID 123187106

IUPAC(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOOSN1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C10H13F3N4O3S/c1-19-20-21-16-4-2-15(3-5-16)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyQUHVNXIRXMFFCC-UHFFFAOYSA-N
MW326.30 g/mol
LogP1.63
Rot. Bonds3

About (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone

(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (PubChem CID 123187106) has the molecular formula C10H13F3N4O3S and a molecular weight of 326.30 g/mol. Its IUPAC name is (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
PubChem CID123187106
Molecular FormulaC10H13F3N4O3S
Molecular Weight326.30 g/mol
Exact Mass326.07
IUPAC Name(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
SMILESCOOSN1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C10H13F3N4O3S/c1-19-20-21-16-4-2-15(3-5-16)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyQUHVNXIRXMFFCC-UHFFFAOYSA-N
XLogP1.63
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 51.63
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-13
CID 118526888
Serine Hydrolase Inhibitor-10
CID 89785475
Piperazin-1-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526410
1-[4-[4-(Trifluoromethyl)pyrazole-1-carbonyl]piperazin-1-yl]ethanone
CID 118526571
Morpholin-4-yl-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526616
N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
(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

Frequently Asked Questions

What is the IUPAC name of (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The IUPAC name of (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone (CID 123187106) is (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone.
What is the SMILES notation for (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The canonical SMILES for (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is COOSN1CCN(C(=O)n2cc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
The InChIKey is QUHVNXIRXMFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O3S/c1-19-20-21-16-4-2-15(3-5-16)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone?
(4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone has a molecular weight of 326.30 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylperoxysulfanylpiperazin-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone is sourced from PubChem (CID 123187106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).