About 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol
1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol (PubChem CID 157205073) has the molecular formula C34H36Br4N4O3
and a molecular weight of 868.30 g/mol. Its IUPAC name is 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol.
Molecular Properties
| Compound Name | 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol |
|---|
| PubChem CID | 157205073 |
|---|
| Molecular Formula | C34H36Br4N4O3 |
|---|
| Molecular Weight | 868.30 g/mol |
|---|
| Exact Mass | 863.95 |
|---|
| IUPAC Name | 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol |
|---|
| SMILES | Brc1cccc(OC2CCC2)c1.Cn1cc(Br)cn1.Cn1ncc(Br)c1-c1cccc(OC2CCC2)c1.Oc1cccc(Br)c1 |
|---|
| InChI | InChI=1S/C14H15BrN2O.C10H11BrO.C6H5BrO.C4H5BrN2/c1-17-14(13(15)9-16-17)10-4-2-7-12(8-10)18-11-5-3-6-11;11-8-3-1-6-10(7-8)12-9-4-2-5-9;7-5-2-1-3-6(8)4-5;1-7-3-4(5)2-6-7/h2,4,7-9,11H,3,5-6H2,1H3;1,3,6-7,9H,2,4-5H2;1-4,8H;2-3H,1H3 |
|---|
| InChIKey | ARGJKCMCMWSAJC-UHFFFAOYSA-N |
|---|
| XLogP | 10.50 |
|---|
| TPSA | 74.33 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 868.30 |
| LogP ≤ 5 | 10.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol 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 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol?
The IUPAC name of 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol (CID 157205073) is 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol.
What is the SMILES notation for 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol?
The canonical SMILES for 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol is Brc1cccc(OC2CCC2)c1.Cn1cc(Br)cn1.Cn1ncc(Br)c1-c1cccc(OC2CCC2)c1.Oc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol?
The InChIKey is ARGJKCMCMWSAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O.C10H11BrO.C6H5BrO.C4H5BrN2/c1-17-14(13(15)9-16-17)10-4-2-7-12(8-10)18-11-5-3-6-11;11-8-3-1-6-10(7-8)12-9-4-2-5-9;7-5-2-1-3-6(8)4-5;1-7-3-4(5)2-6-7/h2,4,7-9,11H,3,5-6H2,1H3;1,3,6-7,9H,2,4-5H2;1-4,8H;2-3H,1H3.
What are the key properties of 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol?
1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol has a molecular weight of 868.30 g/mol, XLogP of 10.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-cyclobutyloxybenzene;4-bromo-5-(3-cyclobutyloxyphenyl)-1-methylpyrazole;4-bromo-1-methylpyrazole;3-bromophenol is sourced from PubChem (CID 157205073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).