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

C11H17BrN2O — CID 168869021

IUPAC4-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
InChIInChI=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
InChIKeyLGUDTCUEVLUHSU-WNWXXORZSA-N
MW278.20 g/mol
LogP3.22
Rot. Bonds3

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 Name4-bromo-3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)pyrazole
PubChem CID168869021
Molecular FormulaC11H17BrN2O
Molecular Weight278.20 g/mol
Exact Mass277.08
IUPAC Name4-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
InChIInChI=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
InChIKeyLGUDTCUEVLUHSU-WNWXXORZSA-N
XLogP3.22
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).