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

C17H29BN2O3 — CID 168868978

IUPAC3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1c(B2OC(C)(C)C(C)(C)O2)c(C)nn1C1CCCCO1
InChIInChI=1S/C17H29BN2O3/c1-7-13-15(18-22-16(3,4)17(5,6)23-18)12(2)19-20(13)14-10-8-9-11-21-14/h14H,7-11H2,1-6H3/i1D3,7D2
InChIKeyIFDPMHZQYFHYBV-WRMAMSRYSA-N
MW325.27 g/mol
LogP2.75
Rot. Bonds4

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

3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 168868978) has the molecular formula C17H29BN2O3 and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID168868978
Molecular FormulaC17H29BN2O3
Molecular Weight325.27 g/mol
Exact Mass325.26
IUPAC Name3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1c(B2OC(C)(C)C(C)(C)O2)c(C)nn1C1CCCCO1
InChIInChI=1S/C17H29BN2O3/c1-7-13-15(18-22-16(3,4)17(5,6)23-18)12(2)19-20(13)14-10-8-9-11-21-14/h14H,7-11H2,1-6H3/i1D3,7D2
InChIKeyIFDPMHZQYFHYBV-WRMAMSRYSA-N
XLogP2.75
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 168868978) is 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is [2H]C([2H])([2H])C([2H])([2H])c1c(B2OC(C)(C)C(C)(C)O2)c(C)nn1C1CCCCO1.
What is the InChIKey of 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is IFDPMHZQYFHYBV-WRMAMSRYSA-N. The full InChI is InChI=1S/C17H29BN2O3/c1-7-13-15(18-22-16(3,4)17(5,6)23-18)12(2)19-20(13)14-10-8-9-11-21-14/h14H,7-11H2,1-6H3/i1D3,7D2.
What are the key properties of 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 325.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-2-yl)-5-(1,1,2,2,2-pentadeuterioethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 168868978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).