2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine

C15H21N3O — CID 89003937

IUPAC2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(OCCN(C)C([2H])([2H])[2H])c2ccnn2C)c([2H])c1[2H]
InChIInChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3/i1D3,4D,5D,6D,7D,8D,15D
InChIKeyDCMJBKFKXGPPMT-UYXTZVBHSA-N
MW268.41 g/mol
LogP2.09
Rot. Bonds7

About 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine

2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine (PubChem CID 89003937) has the molecular formula C15H21N3O and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine.

Molecular Properties

Compound Name2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine
PubChem CID89003937
Molecular FormulaC15H21N3O
Molecular Weight268.41 g/mol
Exact Mass268.22
IUPAC Name2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine
SMILES[2H]c1c([2H])c([2H])c(C([2H])(OCCN(C)C([2H])([2H])[2H])c2ccnn2C)c([2H])c1[2H]
InChIInChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3/i1D3,4D,5D,6D,7D,8D,15D
InChIKeyDCMJBKFKXGPPMT-UYXTZVBHSA-N
XLogP2.09
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[deuterio-(3-methylbutoxy)-phenylmethyl]-1-(trideuteriomethyl)pyrazole
CID 59575942
N,N-dimethyl-2-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethoxy]ethanamine;hydrochloride
CID 76974743
1,1-dideuterio-N,N-dimethyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 59575915
2-[(2,3,4,5,6-pentadeuteriophenyl)-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]methoxy]-N,N-bis(trideuteriomethyl)ethanamine
CID 46219753
N,N-dimethyl-2-[[1-methyl-2-methylidene-3-[[methyl-[2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethyl]amino]methyl]-3H-pyrazol-2-ium-5-yl]-phenylmethoxy]ethanamine
CID 91185010
3-[2-(dimethylamino)ethoxy]-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757328
N'-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 106757769
1-N,1-N-dimethyl-3-N-[1-(2-methylpyrazol-3-yl)ethyl]butane-1,3-diamine
CID 106757702
N,N,2-trimethylpyrazol-3-amine
CID 70700698
N-[(6-methoxy-3-pyridinyl)methyl]-N-methyl-2-[(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine
CID 121429591
N-methyl-2-[(S)-(2-methylpyrazol-3-yl)-phenylmethoxy]ethanamine;hydrochloride
CID 69346238
1-methyl-5-[phenyl(3-pyrrolidin-1-ylpropoxy)methyl]pyrazole
CID 11514934

Frequently Asked Questions

What is the IUPAC name of 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine?
The IUPAC name of 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine (CID 89003937) is 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine.
What is the SMILES notation for 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine?
The canonical SMILES for 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine is [2H]c1c([2H])c([2H])c(C([2H])(OCCN(C)C([2H])([2H])[2H])c2ccnn2C)c([2H])c1[2H].
What is the InChIKey of 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine?
The InChIKey is DCMJBKFKXGPPMT-UYXTZVBHSA-N. The full InChI is InChI=1S/C15H21N3O/c1-17(2)11-12-19-15(13-7-5-4-6-8-13)14-9-10-16-18(14)3/h4-10,15H,11-12H2,1-3H3/i1D3,4D,5D,6D,7D,8D,15D.
What are the key properties of 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine?
2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine has a molecular weight of 268.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[deuterio-(2-methylpyrazol-3-yl)-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-N-methyl-N-(trideuteriomethyl)ethanamine is sourced from PubChem (CID 89003937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).