4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H19F3N4O2S — CID 118714713

IUPAC4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19F3N4O2S/c1-2-24-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)25-26(17)15-7-9-16(10-8-15)29(23,27)28/h3-11,24H,2,12H2,1H3,(H2,23,27,28)
InChIKeyZNUCFCGFDMQBQD-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.32
Rot. Bonds6

About 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 118714713) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID118714713
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Name4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H19F3N4O2S/c1-2-24-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)25-26(17)15-7-9-16(10-8-15)29(23,27)28/h3-11,24H,2,12H2,1H3,(H2,23,27,28)
InChIKeyZNUCFCGFDMQBQD-UHFFFAOYSA-N
XLogP3.32
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Celecoxib
CID 2662
4-(5-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide
CID 9865808
Mavacoxib
CID 9843089
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
CID 115239
2,5-Dimethylcelecoxib
CID 11545682
SC-558
CID 1396
TPRC3 Channel Inhibitor III, Pyr10
CID 53475435
1-(3-(5-Phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl)propyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 52951990
4-Desmethyl-2-methyl Celecoxib
CID 10156660
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
4-{5-Phenyl-3-[3-(3-phenyl-ureido)-propyl]-pyrazol-1-yl}-benzenesulfonamide
CID 52951863
4-{3-[3-(3-Cycloheptyl-ureido)-propyl]-5-phenyl-pyrazol-1-yl}-benzenesulfonamide
CID 52951865

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 118714713) is 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCNCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZNUCFCGFDMQBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-2-24-12-13-3-5-14(6-4-13)17-11-18(19(20,21)22)25-26(17)15-7-9-16(10-8-15)29(23,27)28/h3-11,24H,2,12H2,1H3,(H2,23,27,28).
What are the key properties of 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 424.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(ethylaminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 118714713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).