3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C26H24N2O2 — CID 3079095

IUPAC3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)-c2cc(C)c(C)cc2OCC3)cc1
InChIInChI=1S/C26H24N2O2/c1-17-15-23-24(16-18(17)2)30-14-13-22-25(23)27-28(20-7-5-4-6-8-20)26(22)19-9-11-21(29-3)12-10-19/h4-12,15-16H,13-14H2,1-3H3
InChIKeyBYBVBKRVWHCABB-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.77
Rot. Bonds3

About 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 3079095) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID3079095
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Name3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccccc2)-c2cc(C)c(C)cc2OCC3)cc1
InChIInChI=1S/C26H24N2O2/c1-17-15-23-24(16-18(17)2)30-14-13-22-25(23)27-28(20-7-5-4-6-8-20)26(22)19-9-11-21(29-3)12-10-19/h4-12,15-16H,13-14H2,1-3H3
InChIKeyBYBVBKRVWHCABB-UHFFFAOYSA-N
XLogP5.77
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 3079095) is 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is COc1ccc(-c2c3c(nn2-c2ccccc2)-c2cc(C)c(C)cc2OCC3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is BYBVBKRVWHCABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-17-15-23-24(16-18(17)2)30-14-13-22-25(23)27-28(20-7-5-4-6-8-20)26(22)19-9-11-21(29-3)12-10-19/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 396.49 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8,9-dimethyl-2-phenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 3079095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).