N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine

C20H20F3N3O2S — CID 118714698

IUPACN-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-3-24-13-14-4-6-15(7-5-14)18-12-19(20(21,22)23)25-26(18)16-8-10-17(11-9-16)29(2,27)28/h4-12,24H,3,13H2,1-2H3
InChIKeyJDCMDHSOKOUKCY-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.07
Rot. Bonds6

About N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine

N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine (PubChem CID 118714698) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine
PubChem CID118714698
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC NameN-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-3-24-13-14-4-6-15(7-5-14)18-12-19(20(21,22)23)25-26(18)16-8-10-17(11-9-16)29(2,27)28/h4-12,24H,3,13H2,1-2H3
InChIKeyJDCMDHSOKOUKCY-UHFFFAOYSA-N
XLogP4.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine (CID 118714698) is N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine is CCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine?
The InChIKey is JDCMDHSOKOUKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-3-24-13-14-4-6-15(7-5-14)18-12-19(20(21,22)23)25-26(18)16-8-10-17(11-9-16)29(2,27)28/h4-12,24H,3,13H2,1-2H3.
What are the key properties of N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine?
N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine has a molecular weight of 423.46 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 118714698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).