3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

C19H18N2O2 — CID 3079088

IUPAC3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCOc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1
InChIInChI=1S/C19H18N2O2/c1-12-3-8-17-16(11-12)19-15(9-10-23-17)18(20-21-19)13-4-6-14(22-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWXVCAFNHQRTHIZ-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.00
Rot. Bonds2

About 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole

3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (PubChem CID 3079088) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
PubChem CID3079088
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole
SMILESCOc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1
InChIInChI=1S/C19H18N2O2/c1-12-3-8-17-16(11-12)19-15(9-10-23-17)18(20-21-19)13-4-6-14(22-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,21)
InChIKeyWXVCAFNHQRTHIZ-UHFFFAOYSA-N
XLogP4.00
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]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)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole (CID 3079088) is 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is COc1ccc(-c2n[nH]c3c2CCOc2ccc(C)cc2-3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
The InChIKey is WXVCAFNHQRTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-3-8-17-16(11-12)19-15(9-10-23-17)18(20-21-19)13-4-6-14(22-2)7-5-13/h3-8,11H,9-10H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole?
3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole has a molecular weight of 306.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-9-methyl-4,5-dihydro-1H-[1]benzoxepino[4,5-d]pyrazole is sourced from PubChem (CID 3079088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).