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

C22H20F3N3O3 — CID 134405459

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)17-9-4-3-5-10-17)26-19(29)13-31-20(30)12-16-8-6-7-11-18(16)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeySIMLYACDBPONGE-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.23
Rot. Bonds6

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 134405459) 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-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate
PubChem CID134405459
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)17-9-4-3-5-10-17)26-19(29)13-31-20(30)12-16-8-6-7-11-18(16)22(23,24)25/h3-11H,12-13H2,1-2H3,(H,26,29)
InChIKeySIMLYACDBPONGE-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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Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate (CID 134405459) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(trifluoromethyl)phenyl]acetate?
The InChIKey is SIMLYACDBPONGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-14-21(15(2)28(27-14)17-9-4-3-5-10-17)26-19(29)13-31-20(30)12-16-8-6-7-11-18(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-[2-(trifluoromethyl)phenyl]acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-[2-(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-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134405459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).