4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole

C₁₁H₁₇BrN₂O — CID 168869021

About 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole

4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole (PubChem CID 168869021) has the molecular formula C₁₁H₁₇BrN₂O and a molecular weight of 278.20 g/mol. Its IUPAC name is 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole.

Molecular Properties

• Compound Name: 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole
• PubChem CID: 168869021
• Molecular Formula: C₁₁H₁₇BrN₂O
• Molecular Weight: 278.20 g/mol
• Exact Mass: 277.08
• IUPAC Name: 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1c(Br)c(C)nn1C1CCCCO1
• InChI: InChI=1S/C11H17BrN2O/c1-3-9-11(12)8(2)13-14(9)10-6-4-5-7-15-10/h10H,3-7H2,1-2H3/i1D3,3D2
• InChIKey: LGUDTCUEVLUHSU-WNWXXORZSA-N
• XLogP: 3.22
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.20
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole?

The IUPAC name of 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole (CID 168869021) is 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole.

What is the SMILES notation for 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole?

The canonical SMILES for 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole is [2H]C([2H])([2H])C([2H])([2H])c1c(Br)c(C)nn1C1CCCCO1.

What is the InChIKey of 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole?

The InChIKey is LGUDTCUEVLUHSU-WNWXXORZSA-N. The full InChI is InChI=1S/C11H17BrN2O/c1-3-9-11(12)8(2)13-14(9)10-6-4-5-7-15-10/h10H,3-7H2,1-2H3/i1D3,3D2.

What are the key properties of 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole?

4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole has a molecular weight of 278.20 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole is sourced from PubChem (CID 168869021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168869021 — identifiers, structure, computed properties (public domain)

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