[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate

C20H17F3N2O3 — CID 24829052

IUPAC[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)N1N=C(C)CC1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-12-11-18(25(24-12)13(2)26)14-5-9-17(10-6-14)28-19(27)15-3-7-16(8-4-15)20(21,22)23/h3-10,18H,11H2,1-2H3
InChIKeyXDLWEMBZOVJLET-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.59
Rot. Bonds3

About [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate

[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 24829052) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate
PubChem CID24829052
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate
SMILESCC(=O)N1N=C(C)CC1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H17F3N2O3/c1-12-11-18(25(24-12)13(2)26)14-5-9-17(10-6-14)28-19(27)15-3-7-16(8-4-15)20(21,22)23/h3-10,18H,11H2,1-2H3
InChIKeyXDLWEMBZOVJLET-UHFFFAOYSA-N
XLogP4.59
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate (CID 24829052) is [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate is CC(=O)N1N=C(C)CC1c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is XDLWEMBZOVJLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-12-11-18(25(24-12)13(2)26)14-5-9-17(10-6-14)28-19(27)15-3-7-16(8-4-15)20(21,22)23/h3-10,18H,11H2,1-2H3.
What are the key properties of [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate?
[4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 390.36 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetyl-5-methyl-3,4-dihydropyrazol-3-yl)phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 24829052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).