2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C15H18BrN3O — CID 136998201

About 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 136998201) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

• Compound Name: 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
• PubChem CID: 136998201
• Molecular Formula: C15H18BrN3O
• Molecular Weight: 336.23 g/mol
• Exact Mass: 335.06
• IUPAC Name: 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
• SMILES: Cn1nc(-c2cc3c(c(Br)c2O)CCCCC3)cc1N
• InChI: InChI=1S/C15H18BrN3O/c1-19-13(17)8-12(18-19)11-7-9-5-3-2-4-6-10(9)14(16)15(11)20/h7-8,20H,2-6,17H2,1H3
• InChIKey: ZBPXCBCRBMAPDA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 64.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.23
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?

The IUPAC name of 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 136998201) is 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

What is the SMILES notation for 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?

The canonical SMILES for 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is Cn1nc(-c2cc3c(c(Br)c2O)CCCCC3)cc1N.

What is the InChIKey of 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?

The InChIKey is ZBPXCBCRBMAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-19-13(17)8-12(18-19)11-7-9-5-3-2-4-6-10(9)14(16)15(11)20/h7-8,20H,2-6,17H2,1H3.

What are the key properties of 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?

2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 336.23 g/mol, XLogP of 3.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-1-methylpyrazol-3-yl)-4-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 136998201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).