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

C20H20F3N3O3S — CID 58806728

IUPACN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-29-17-9-7-16(8-10-17)26-18(13-19(25-26)20(21,22)23)15-5-3-14(4-6-15)11-12-24-30(2,27)28/h3-10,13,24H,11-12H2,1-2H3
InChIKeyBVVTVRWJGMOEQM-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.66
Rot. Bonds7

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

N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide (PubChem CID 58806728) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide
PubChem CID58806728
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-29-17-9-7-16(8-10-17)26-18(13-19(25-26)20(21,22)23)15-5-3-14(4-6-15)11-12-24-30(2,27)28/h3-10,13,24H,11-12H2,1-2H3
InChIKeyBVVTVRWJGMOEQM-UHFFFAOYSA-N
XLogP3.66
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide (CID 58806728) is N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide is COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(CCNS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide?
The InChIKey is BVVTVRWJGMOEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-29-17-9-7-16(8-10-17)26-18(13-19(25-26)20(21,22)23)15-5-3-14(4-6-15)11-12-24-30(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]phenyl]ethyl]methanesulfonamide?
N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]ethyl]methanesulfonamide is sourced from PubChem (CID 58806728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).