[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate

C20H18F3N3O2 — CID 19927937

IUPAC[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C
InChIInChI=1S/C20H18F3N3O2/c1-12-9-16(10-13(2)19(12)28-14(3)27)24-18-7-8-26(25-18)17-6-4-5-15(11-17)20(21,22)23/h4-11H,1-3H3,(H,24,25)
InChIKeyDIUDLICHCQYOSI-UHFFFAOYSA-N
MW389.38 g/mol
LogP5.18
Rot. Bonds4

About [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate

[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate (PubChem CID 19927937) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate
PubChem CID19927937
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate
SMILESCC(=O)Oc1c(C)cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C
InChIInChI=1S/C20H18F3N3O2/c1-12-9-16(10-13(2)19(12)28-14(3)27)24-18-7-8-26(25-18)17-6-4-5-15(11-17)20(21,22)23/h4-11H,1-3H3,(H,24,25)
InChIKeyDIUDLICHCQYOSI-UHFFFAOYSA-N
XLogP5.18
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate (CID 19927937) is [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate is CC(=O)Oc1c(C)cc(Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)cc1C.
What is the InChIKey of [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate?
The InChIKey is DIUDLICHCQYOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-9-16(10-13(2)19(12)28-14(3)27)24-18-7-8-26(25-18)17-6-4-5-15(11-17)20(21,22)23/h4-11H,1-3H3,(H,24,25).
What are the key properties of [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate?
[2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate has a molecular weight of 389.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl] acetate is sourced from PubChem (CID 19927937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).