5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole

C25H24N2O4 — CID 127050432

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C25H24N2O4/c1-28-22-10-9-18(15-24(22)29-2)21-16-20(26-27(21)19-6-4-3-5-7-19)17-8-11-23-25(14-17)31-13-12-30-23/h3-11,14-15,21H,12-13,16H2,1-2H3
InChIKeyVXSUGISEQCLXJS-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.83
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole (PubChem CID 127050432) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
PubChem CID127050432
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
SMILESCOc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1OC
InChIInChI=1S/C25H24N2O4/c1-28-22-10-9-18(15-24(22)29-2)21-16-20(26-27(21)19-6-4-3-5-7-19)17-8-11-23-25(14-17)31-13-12-30-23/h3-11,14-15,21H,12-13,16H2,1-2H3
InChIKeyVXSUGISEQCLXJS-UHFFFAOYSA-N
XLogP4.83
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole (CID 127050432) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole is COc1ccc(C2CC(c3ccc4c(c3)OCCO4)=NN2c2ccccc2)cc1OC.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole?
The InChIKey is VXSUGISEQCLXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-28-22-10-9-18(15-24(22)29-2)21-16-20(26-27(21)19-6-4-3-5-7-19)17-8-11-23-25(14-17)31-13-12-30-23/h3-11,14-15,21H,12-13,16H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole has a molecular weight of 416.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 127050432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).