6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole

C23H21N3O3 — CID 71816670

IUPAC6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c3c2-c2oncc2CC3)cc1OC
InChIInChI=1S/C23H21N3O3/c1-27-19-11-9-16(12-20(19)28-2)22-21-18(10-8-17-13-24-29-23(17)21)26(25-22)14-15-6-4-3-5-7-15/h3-7,9,11-13H,8,10,14H2,1-2H3
InChIKeyXBZPHHYCOFRMQD-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.37
Rot. Bonds5

About 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole

6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole (PubChem CID 71816670) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole.

Molecular Properties

Compound Name6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
PubChem CID71816670
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c3c2-c2oncc2CC3)cc1OC
InChIInChI=1S/C23H21N3O3/c1-27-19-11-9-16(12-20(19)28-2)22-21-18(10-8-17-13-24-29-23(17)21)26(25-22)14-15-6-4-3-5-7-15/h3-7,9,11-13H,8,10,14H2,1-2H3
InChIKeyXBZPHHYCOFRMQD-UHFFFAOYSA-N
XLogP4.37
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The IUPAC name of 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole (CID 71816670) is 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole.
What is the SMILES notation for 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The canonical SMILES for 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole is COc1ccc(-c2nn(Cc3ccccc3)c3c2-c2oncc2CC3)cc1OC.
What is the InChIKey of 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
The InChIKey is XBZPHHYCOFRMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-27-19-11-9-16(12-20(19)28-2)22-21-18(10-8-17-13-24-29-23(17)21)26(25-22)14-15-6-4-3-5-7-15/h3-7,9,11-13H,8,10,14H2,1-2H3.
What are the key properties of 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole?
6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole has a molecular weight of 387.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazole is sourced from PubChem (CID 71816670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).