[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

C26H24N2O5 — CID 2955157

IUPAC[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c1-17(29)33-25-15-21(32-3)13-14-22(25)23-16-24(18-9-11-20(31-2)12-10-18)28(27-23)26(30)19-7-5-4-6-8-19/h4-15,24H,16H2,1-3H3
InChIKeyPKXAFAMRMDCWFJ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.62
Rot. Bonds6

About [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate

[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (PubChem CID 2955157) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
PubChem CID2955157
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc(C2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c1-17(29)33-25-15-21(32-3)13-14-22(25)23-16-24(18-9-11-20(31-2)12-10-18)28(27-23)26(30)19-7-5-4-6-8-19/h4-15,24H,16H2,1-3H3
InChIKeyPKXAFAMRMDCWFJ-UHFFFAOYSA-N
XLogP4.62
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The IUPAC name of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate (CID 2955157) is [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is COc1ccc(C2CC(c3ccc(OC)cc3OC(C)=O)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
The InChIKey is PKXAFAMRMDCWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-17(29)33-25-15-21(32-3)13-14-22(25)23-16-24(18-9-11-20(31-2)12-10-18)28(27-23)26(30)19-7-5-4-6-8-19/h4-15,24H,16H2,1-3H3.
What are the key properties of [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate?
[2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate has a molecular weight of 444.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-5-methoxyphenyl] acetate is sourced from PubChem (CID 2955157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).