2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium

C18H23F3N3O3S+ — CID 153050133

IUPAC2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium
SMILESCOC(=O)c1cc(-c2cc(C)nn2CCOC[S+](C)C)c(C(F)(F)F)cc1N
InChIInChI=1S/C18H22F3N3O3S/c1-11-7-16(24(23-11)5-6-27-10-28(3)4)12-8-13(17(25)26-2)15(22)9-14(12)18(19,20)21/h7-9H,5-6,10H2,1-4H3,(H-,22,23,25)/p+1
InChIKeyVHJXFAOJACFDQJ-UHFFFAOYSA-O
MW418.46 g/mol
LogP3.10
Rot. Bonds7

About 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium

2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium (PubChem CID 153050133) has the molecular formula C18H23F3N3O3S+ and a molecular weight of 418.46 g/mol. Its IUPAC name is 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium
PubChem CID153050133
Molecular FormulaC18H23F3N3O3S+
Molecular Weight418.46 g/mol
Exact Mass418.14
IUPAC Name2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium
SMILESCOC(=O)c1cc(-c2cc(C)nn2CCOC[S+](C)C)c(C(F)(F)F)cc1N
InChIInChI=1S/C18H22F3N3O3S/c1-11-7-16(24(23-11)5-6-27-10-28(3)4)12-8-13(17(25)26-2)15(22)9-14(12)18(19,20)21/h7-9H,5-6,10H2,1-4H3,(H-,22,23,25)/p+1
InChIKeyVHJXFAOJACFDQJ-UHFFFAOYSA-O
XLogP3.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151090699
methyl 2-amino-5-(4-aminophenyl)-4-(trifluoromethyl)benzoate
CID 67976976
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
methyl 2-amino-5-(1,3-dimethyl-3H-pyrazol-1-ium-5-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-iodo-4-(trifluoromethyl)benzoate
CID 160708005
methyl 2-acetamido-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate;methyl 2-amino-5-(1,2,4-triazol-4-yl)-4-(trifluoromethyl)benzoate
CID 158073078
2-amino-5-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid
CID 151139228
(4-chlorophenyl) carbonochloridate;methyl 2-amino-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate;methyl 2-[(4-chlorophenoxy)carbonylamino]-5-(1-methylpyrrol-2-yl)-4-(trifluoromethyl)benzoate
CID 159735676
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
methyl 4,5-dimethoxy-2-(trifluoromethyl)benzoate
CID 171032673
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 63811735
methyl 6-amino-1-methylbenzimidazole-5-carboxylate
CID 131279074

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The IUPAC name of 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium (CID 153050133) is 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium.
What is the SMILES notation for 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The canonical SMILES for 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium is COC(=O)c1cc(-c2cc(C)nn2CCOC[S+](C)C)c(C(F)(F)F)cc1N.
What is the InChIKey of 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
The InChIKey is VHJXFAOJACFDQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22F3N3O3S/c1-11-7-16(24(23-11)5-6-27-10-28(3)4)12-8-13(17(25)26-2)15(22)9-14(12)18(19,20)21/h7-9H,5-6,10H2,1-4H3,(H-,22,23,25)/p+1.
What are the key properties of 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium?
2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium has a molecular weight of 418.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-amino-5-methoxycarbonyl-2-(trifluoromethyl)phenyl]-3-methylpyrazol-1-yl]ethoxymethyl-dimethylsulfanium is sourced from PubChem (CID 153050133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).