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

C16H16F3N3O3 — CID 134405440

IUPAC[2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C16H16F3N3O3/c1-9-15(20-14(24)8-25-11(3)23)10(2)22(21-9)13-7-5-4-6-12(13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyZMLUEHQJFUZAKY-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.01
Rot. Bonds4

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

[2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate (PubChem CID 134405440) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate
PubChem CID134405440
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name[2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C16H16F3N3O3/c1-9-15(20-14(24)8-25-11(3)23)10(2)22(21-9)13-7-5-4-6-12(13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24)
InChIKeyZMLUEHQJFUZAKY-UHFFFAOYSA-N
XLogP3.01
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.01
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-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate (CID 134405440) is [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate is CC(=O)OCC(=O)Nc1c(C)nn(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate?
The InChIKey is ZMLUEHQJFUZAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-9-15(20-14(24)8-25-11(3)23)10(2)22(21-9)13-7-5-4-6-12(13)16(17,18)19/h4-7H,8H2,1-3H3,(H,20,24).
What are the key properties of [2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate?
[2-[[3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate has a molecular weight of 355.32 g/mol, XLogP of 3.01, 4 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-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 134405440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).