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

C21H22F3N3O5S — CID 21091037

IUPACN-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22F3N3O5S/c1-30-17-9-5-16(6-10-17)27-19(13-20(26-27)32-14-21(22,23)24)15-3-7-18(8-4-15)31-12-11-25-33(2,28)29/h3-10,13,25H,11-12,14H2,1-2H3
InChIKeyUPTSKOAQTPAZFK-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.42
Rot. Bonds10

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

N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (PubChem CID 21091037) has the molecular formula C21H22F3N3O5S and a molecular weight of 485.48 g/mol. Its IUPAC name is N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
PubChem CID21091037
Molecular FormulaC21H22F3N3O5S
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC NameN-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22F3N3O5S/c1-30-17-9-5-16(6-10-17)27-19(13-20(26-27)32-14-21(22,23)24)15-3-7-18(8-4-15)31-12-11-25-33(2,28)29/h3-10,13,25H,11-12,14H2,1-2H3
InChIKeyUPTSKOAQTPAZFK-UHFFFAOYSA-N
XLogP3.42
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10787761
4-[5-(4-Ethoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-2-hydroxymethyl-benzenesulfonamide
CID 44364684
4-[5-(4-(111C)methoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 54770966
N-{4-[2-(4-Methoxy-phenyl)-5-trifluoromethyl-2H-pyrazol-3-yl]-phenyl}-methanesulfonamide
CID 10070193
4-[1-(2-Methoxyphenyl)-5-(4-propan-2-yloxyphenyl)pyrazol-3-yl]-1-methylsulfonylpiperidine
CID 70685864
5-(4-Ethoxyphenyl)-4-fluoro-3-methyl-1-phenylpyrazole
CID 101956967
2-(Hydroxymethyl)-4-[3-(difluoromethyl)-5-(4-ethoxyphenyl)-1H-pyrazole-1-yl]benzenesulfonamide
CID 9866965
N-[2-[5-[4-(4-fluorophenoxy)phenyl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 9907640
N-[[4-[5-(difluoromethyl)-2-(4-methoxyphenyl)pyrazol-3-yl]phenyl]methyl]methanesulfonamide
CID 10001439

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (CID 21091037) is N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is COc1ccc(-n2nc(OCC(F)(F)F)cc2-c2ccc(OCCNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is UPTSKOAQTPAZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5S/c1-30-17-9-5-16(6-10-17)27-19(13-20(26-27)32-14-21(22,23)24)15-3-7-18(8-4-15)31-12-11-25-33(2,28)29/h3-10,13,25H,11-12,14H2,1-2H3.
What are the key properties of N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 485.48 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 21091037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).