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

C27H24FN3O5 — CID 46013595

IUPAC[4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C27H24FN3O5/c1-16(32)29-21-10-5-18(6-11-21)25-26(19-7-14-23(34-3)24(15-19)35-4)30-31(27(25)36-17(2)33)22-12-8-20(28)9-13-22/h5-15H,1-4H3,(H,29,32)
InChIKeyTVPZHRZDXGOANG-UHFFFAOYSA-N
MW489.50 g/mol
LogP5.25
Rot. Bonds7

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

[4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46013595) has the molecular formula C27H24FN3O5 and a molecular weight of 489.50 g/mol. Its IUPAC name is [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46013595
Molecular FormulaC27H24FN3O5
Molecular Weight489.50 g/mol
Exact Mass489.17
IUPAC Name[4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C27H24FN3O5/c1-16(32)29-21-10-5-18(6-11-21)25-26(19-7-14-23(34-3)24(15-19)35-4)30-31(27(25)36-17(2)33)22-12-8-20(28)9-13-22/h5-15H,1-4H3,(H,29,32)
InChIKeyTVPZHRZDXGOANG-UHFFFAOYSA-N
XLogP5.25
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate (CID 46013595) is [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3ccc(F)cc3)c(OC(C)=O)c2-c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is TVPZHRZDXGOANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5/c1-16(32)29-21-10-5-18(6-11-21)25-26(19-7-14-23(34-3)24(15-19)35-4)30-31(27(25)36-17(2)33)22-12-8-20(28)9-13-22/h5-15H,1-4H3,(H,29,32).
What are the key properties of [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate?
[4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 489.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).