1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one

C18H28N6O2 — CID 155507836

IUPAC1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)CCCn2cccn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H28N6O2/c1-21(2)14-16-18(15-12-20-22(3)13-15)24(10-11-26-16)17(25)6-4-8-23-9-5-7-19-23/h5,7,9,12-13,16,18H,4,6,8,10-11,14H2,1-3H3/t16-,18-/m0/s1
InChIKeyXBBIIDYJRNDGGN-WMZOPIPTSA-N
MW360.46 g/mol
LogP0.93
Rot. Bonds7

About 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 155507836) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID155507836
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN(C)C[C@@H]1OCCN(C(=O)CCCn2cccn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C18H28N6O2/c1-21(2)14-16-18(15-12-20-22(3)13-15)24(10-11-26-16)17(25)6-4-8-23-9-5-7-19-23/h5,7,9,12-13,16,18H,4,6,8,10-11,14H2,1-3H3/t16-,18-/m0/s1
InChIKeyXBBIIDYJRNDGGN-WMZOPIPTSA-N
XLogP0.93
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(4-hydroxyphenyl)ethanone
CID 155499685
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 155496329
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 155508976
1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155500045
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(3-ethoxyphenyl)methanone
CID 155496283
2-(3-chloro-5-fluorophenyl)-1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155503606
(2-chloro-5-methylphenyl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155508291
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 155503654
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(2,4,5-trimethylpyrazol-3-yl)methanone
CID 155495084
1,3-dihydro-2-benzofuran-4-yl-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]methanone
CID 157015556
[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-(8-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 155494473
4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155507556

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one (CID 155507836) is 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one is CN(C)C[C@@H]1OCCN(C(=O)CCCn2cccn2)[C@H]1c1cnn(C)c1.
What is the InChIKey of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is XBBIIDYJRNDGGN-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-21(2)14-16-18(15-12-20-22(3)13-15)24(10-11-26-16)17(25)6-4-8-23-9-5-7-19-23/h5,7,9,12-13,16,18H,4,6,8,10-11,14H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 360.46 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 155507836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).