5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole

C16H22N2O — CID 59575942

IUPAC5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole
SMILES[2H]C(OCCC(C)C)(c1ccccc1)c1ccnn1C([2H])([2H])[2H]
InChIInChI=1S/C16H22N2O/c1-13(2)10-12-19-16(14-7-5-4-6-8-14)15-9-11-17-18(15)3/h4-9,11,13,16H,10,12H2,1-3H3/i3D3,16D
InChIKeyJZXHEGIRRGVBBV-ZVQYDZOPSA-N
MW262.39 g/mol
LogP3.57
Rot. Bonds7

About 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole

5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole (PubChem CID 59575942) has the molecular formula C16H22N2O and a molecular weight of 262.39 g/mol. Its IUPAC name is 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole.

Molecular Properties

Compound Name5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole
PubChem CID59575942
Molecular FormulaC16H22N2O
Molecular Weight262.39 g/mol
Exact Mass262.20
IUPAC Name5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole
SMILES[2H]C(OCCC(C)C)(c1ccccc1)c1ccnn1C([2H])([2H])[2H]
InChIInChI=1S/C16H22N2O/c1-13(2)10-12-19-16(14-7-5-4-6-8-14)15-9-11-17-18(15)3/h4-9,11,13,16H,10,12H2,1-3H3/i3D3,16D
InChIKeyJZXHEGIRRGVBBV-ZVQYDZOPSA-N
XLogP3.57
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole?
The IUPAC name of 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole (CID 59575942) is 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole.
What is the SMILES notation for 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole?
The canonical SMILES for 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole is [2H]C(OCCC(C)C)(c1ccccc1)c1ccnn1C([2H])([2H])[2H].
What is the InChIKey of 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole?
The InChIKey is JZXHEGIRRGVBBV-ZVQYDZOPSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13(2)10-12-19-16(14-7-5-4-6-8-14)15-9-11-17-18(15)3/h4-9,11,13,16H,10,12H2,1-3H3/i3D3,16D.
What are the key properties of 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole?
5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole has a molecular weight of 262.39 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole is sourced from PubChem (CID 59575942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).