[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate

C22H22FN3O3 — CID 46013788

IUPAC[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C22H22FN3O3/c1-13(2)21-20(16-8-10-18(11-9-16)24-14(3)27)22(29-15(4)28)26(25-21)19-7-5-6-17(23)12-19/h5-13H,1-4H3,(H,24,27)
InChIKeyIVZXJPBDXBJHFE-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.69
Rot. Bonds5

About [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate

[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013788) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013788
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C22H22FN3O3/c1-13(2)21-20(16-8-10-18(11-9-16)24-14(3)27)22(29-15(4)28)26(25-21)19-7-5-6-17(23)12-19/h5-13H,1-4H3,(H,24,27)
InChIKeyIVZXJPBDXBJHFE-UHFFFAOYSA-N
XLogP4.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.69
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-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013788) is [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Nc1ccc(-c2c(C(C)C)nn(-c3cccc(F)c3)c2OC(C)=O)cc1.
What is the InChIKey of [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is IVZXJPBDXBJHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13(2)21-20(16-8-10-18(11-9-16)24-14(3)27)22(29-15(4)28)26(25-21)19-7-5-6-17(23)12-19/h5-13H,1-4H3,(H,24,27).
What are the key properties of [4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate?
[4-(4-acetamidophenyl)-1-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 395.43 g/mol, XLogP of 4.69, 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-(3-fluorophenyl)-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).