[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

C26H22FN3O3 — CID 46013851

IUPAC[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Nc1ccc(-c2c(-c3cccc(C)c3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-16-5-4-6-20(15-16)25-24(19-7-11-22(12-8-19)28-17(2)31)26(33-18(3)32)30(29-25)23-13-9-21(27)10-14-23/h4-15H,1-3H3,(H,28,31)
InChIKeyLIJFAYUZJBCVAS-UHFFFAOYSA-N
MW443.48 g/mol
LogP5.54
Rot. Bonds5

About [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate

[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013851) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013851
Molecular FormulaC26H22FN3O3
Molecular Weight443.48 g/mol
Exact Mass443.16
IUPAC Name[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Nc1ccc(-c2c(-c3cccc(C)c3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C26H22FN3O3/c1-16-5-4-6-20(15-16)25-24(19-7-11-22(12-8-19)28-17(2)31)26(33-18(3)32)30(29-25)23-13-9-21(27)10-14-23/h4-15H,1-3H3,(H,28,31)
InChIKeyLIJFAYUZJBCVAS-UHFFFAOYSA-N
XLogP5.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate (CID 46013851) is [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Nc1ccc(-c2c(-c3cccc(C)c3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1.
What is the InChIKey of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is LIJFAYUZJBCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-16-5-4-6-20(15-16)25-24(19-7-11-22(12-8-19)28-17(2)31)26(33-18(3)32)30(29-25)23-13-9-21(27)10-14-23/h4-15H,1-3H3,(H,28,31).
What are the key properties of [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate?
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 443.48 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).