N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide

C10H15F3N4O3S — CID 123859723

IUPACN-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCOOSN(C)CCN(C)C(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H15F3N4O3S/c1-15(4-5-16(2)21-20-19-3)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyNSXCJVAFODOESC-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.87
Rot. Bonds6

About N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide

N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide (PubChem CID 123859723) has the molecular formula C10H15F3N4O3S and a molecular weight of 328.32 g/mol. Its IUPAC name is N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
PubChem CID123859723
Molecular FormulaC10H15F3N4O3S
Molecular Weight328.32 g/mol
Exact Mass328.08
IUPAC NameN-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
SMILESCOOSN(C)CCN(C)C(=O)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C10H15F3N4O3S/c1-15(4-5-16(2)21-20-19-3)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,4-5H2,1-3H3
InChIKeyNSXCJVAFODOESC-UHFFFAOYSA-N
XLogP1.87
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.87
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

N-methyl-N-[2-[methyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526617
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134029085
N-methyl-N-(2-methylpropyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 134005894
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutanamide
CID 19456413
methyl 2-ethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]but-2-enoate
CID 77101183
N'-(3-hydroxybutyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
CID 166231711
N'-(3-aminopropyl)-N'-methyl-N-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]oxamide
CID 166237463
ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 155822437
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
ethyl 3-amino-3-methyl-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 178139631
ethane;1-methyl-4-(trifluoromethyl)pyrazole
CID 145172818
3-[methyl-[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]carbamoyl]amino]propanoic acid
CID 122087391

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The IUPAC name of N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide (CID 123859723) is N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide.
What is the SMILES notation for N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The canonical SMILES for N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide is COOSN(C)CCN(C)C(=O)n1cc(C(F)(F)F)cn1.
What is the InChIKey of N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
The InChIKey is NSXCJVAFODOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O3S/c1-15(4-5-16(2)21-20-19-3)9(18)17-7-8(6-14-17)10(11,12)13/h6-7H,4-5H2,1-3H3.
What are the key properties of N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide?
N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide has a molecular weight of 328.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[methyl(methylperoxysulfanyl)amino]ethyl]-4-(trifluoromethyl)pyrazole-1-carboxamide is sourced from PubChem (CID 123859723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).