[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H28N2O7 — CID 118736758

IUPAC[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C28H28N2O7/c1-5-35-20-9-6-17(7-10-20)21-15-22(18-8-11-23-24(12-18)37-16-36-23)30(29-21)28(31)19-13-25(32-2)27(34-4)26(14-19)33-3/h6-14,22H,5,15-16H2,1-4H3
InChIKeyCTKBVDQIMXABQM-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.83
Rot. Bonds8

About [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 118736758) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID118736758
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Name[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C28H28N2O7/c1-5-35-20-9-6-17(7-10-20)21-15-22(18-8-11-23-24(12-18)37-16-36-23)30(29-21)28(31)19-13-25(32-2)27(34-4)26(14-19)33-3/h6-14,22H,5,15-16H2,1-4H3
InChIKeyCTKBVDQIMXABQM-UHFFFAOYSA-N
XLogP4.83
TPSA88.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 118736758) is [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is CCOc1ccc(C2=NN(C(=O)c3cc(OC)c(OC)c(OC)c3)C(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is CTKBVDQIMXABQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-5-35-20-9-6-17(7-10-20)21-15-22(18-8-11-23-24(12-18)37-16-36-23)30(29-21)28(31)19-13-25(32-2)27(34-4)26(14-19)33-3/h6-14,22H,5,15-16H2,1-4H3.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 504.54 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-5-(4-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 118736758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).