N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide

C20H20F3N3O4S — CID 58806843

IUPACN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)20(21,22)23)14-3-7-17(8-4-14)30-12-11-24-31(2,27)28/h3-10,13,24H,11-12H2,1-2H3
InChIKeyASPACZBLNTXSDX-UHFFFAOYSA-N
MW455.46 g/mol
LogP3.49
Rot. Bonds8

About N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide

N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (PubChem CID 58806843) has the molecular formula C20H20F3N3O4S and a molecular weight of 455.46 g/mol. Its IUPAC name is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
PubChem CID58806843
Molecular FormulaC20H20F3N3O4S
Molecular Weight455.46 g/mol
Exact Mass455.11
IUPAC NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O4S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)20(21,22)23)14-3-7-17(8-4-14)30-12-11-24-31(2,27)28/h3-10,13,24H,11-12H2,1-2H3
InChIKeyASPACZBLNTXSDX-UHFFFAOYSA-N
XLogP3.49
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
N-[2-[4-[1-(4-methoxyphenyl)-3-propan-2-yloxypyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091096
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]sulfonylethanol
CID 54319002
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylacetamide
CID 58806574
5-(4-methoxyphenyl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
CID 57334325
4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenol
CID 21090959
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]acetamide
CID 58806583
N-[2-[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
CID 21091079
[4-[5-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine;hydrochloride
CID 21090957
2-amino-3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]propanoic acid
CID 58806632

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (CID 58806843) is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is ASPACZBLNTXSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)20(21,22)23)14-3-7-17(8-4-14)30-12-11-24-31(2,27)28/h3-10,13,24H,11-12H2,1-2H3.
What are the key properties of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 455.46 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 58806843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).