2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate

C17H18ClF4N3O4S — CID 86651288

IUPAC2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate
SMILESCc1nn(CCOS(=O)(=O)C(F)(F)F)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClF4N3O4S/c1-10-14(8-16(26)23-9-12-3-4-13(19)7-15(12)18)11(2)25(24-10)5-6-29-30(27,28)17(20,21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,26)
InChIKeyGTPZSIZFBAQOPP-UHFFFAOYSA-N
MW471.86 g/mol
LogP3.02
Rot. Bonds8

About 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate

2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate (PubChem CID 86651288) has the molecular formula C17H18ClF4N3O4S and a molecular weight of 471.86 g/mol. Its IUPAC name is 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate
PubChem CID86651288
Molecular FormulaC17H18ClF4N3O4S
Molecular Weight471.86 g/mol
Exact Mass471.06
IUPAC Name2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate
SMILESCc1nn(CCOS(=O)(=O)C(F)(F)F)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H18ClF4N3O4S/c1-10-14(8-16(26)23-9-12-3-4-13(19)7-15(12)18)11(2)25(24-10)5-6-29-30(27,28)17(20,21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,26)
InChIKeyGTPZSIZFBAQOPP-UHFFFAOYSA-N
XLogP3.02
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2,6-dimethylphenoxy)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107294
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(2-hydroxyethylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157024
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[2-(cyclohexylamino)ethyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 58157064
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-[[2-(dimethylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 25107290
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(1,3-thiazol-2-yl)pyrazol-4-yl]acetamide
CID 25106921
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 58157022
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetamide;N-[(2-chloro-4-fluorophenyl)methyl]-2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetamide
CID 87211215
2-[1-(2-hydroxy-2-methylpropyl)-3,5-dimethylpyrazol-4-yl]-N-[(2,3,4-trifluorophenyl)methyl]acetamide
CID 58157067
N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 99829147
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111569322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate (CID 86651288) is 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate is Cc1nn(CCOS(=O)(=O)C(F)(F)F)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate?
The InChIKey is GTPZSIZFBAQOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF4N3O4S/c1-10-14(8-16(26)23-9-12-3-4-13(19)7-15(12)18)11(2)25(24-10)5-6-29-30(27,28)17(20,21)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,26).
What are the key properties of 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate?
2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate has a molecular weight of 471.86 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 86651288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).