4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline

C22H20N4O3 — CID 71816666

IUPAC4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(N)cc2)CCc2cnoc2-3)cc1OC
InChIInChI=1S/C22H20N4O3/c1-27-18-10-4-13(11-19(18)28-2)21-20-17(9-3-14-12-24-29-22(14)20)25-26(21)16-7-5-15(23)6-8-16/h4-8,10-12H,3,9,23H2,1-2H3
InChIKeyVFCDYITYEXFMDF-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.89
Rot. Bonds4

About 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline

4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline (PubChem CID 71816666) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline.

Molecular Properties

Compound Name4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline
PubChem CID71816666
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(N)cc2)CCc2cnoc2-3)cc1OC
InChIInChI=1S/C22H20N4O3/c1-27-18-10-4-13(11-19(18)28-2)21-20-17(9-3-14-12-24-29-22(14)20)25-26(21)16-7-5-15(23)6-8-16/h4-8,10-12H,3,9,23H2,1-2H3
InChIKeyVFCDYITYEXFMDF-UHFFFAOYSA-N
XLogP3.89
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline?
The IUPAC name of 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline (CID 71816666) is 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline.
What is the SMILES notation for 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline?
The canonical SMILES for 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline is COc1ccc(-c2c3c(nn2-c2ccc(N)cc2)CCc2cnoc2-3)cc1OC.
What is the InChIKey of 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline?
The InChIKey is VFCDYITYEXFMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-27-18-10-4-13(11-19(18)28-2)21-20-17(9-3-14-12-24-29-22(14)20)25-26(21)16-7-5-15(23)6-8-16/h4-8,10-12H,3,9,23H2,1-2H3.
What are the key properties of 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline?
4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline has a molecular weight of 388.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[3,4-g][1,2]benzoxazol-7-yl]aniline is sourced from PubChem (CID 71816666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).