[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C22H20F3N3O3 — CID 16525032

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)18-9-4-3-5-10-18)26-19(29)13-31-20(30)12-16-7-6-8-17(11-16)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeySZNKUAOMIYFUHO-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.23
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 16525032) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID16525032
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)18-9-4-3-5-10-18)26-19(29)13-31-20(30)12-16-7-6-8-17(11-16)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeySZNKUAOMIYFUHO-UHFFFAOYSA-N
XLogP4.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821117
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenylacetate
CID 16285203
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenylbutanoate
CID 16528430
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661312
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylbutanoate
CID 16504399
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] benzoate
CID 2662274
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24686327
N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 54325630
(2R)-N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 88127577
Ethyl 2-[4-[1-(4-aminophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]acetate
CID 90909025
[2-[[3,5-Dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate
CID 134405440

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 16525032) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is SZNKUAOMIYFUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)18-9-4-3-5-10-18)26-19(29)13-31-20(30)12-16-7-6-8-17(11-16)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,29).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 431.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 16525032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).