1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

C19H25N3O2 — CID 29196845

IUPAC1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H25N3O2/c1-13-11-21(12-14(2)24-13)19(23)10-18-15(3)20-22(16(18)4)17-8-6-5-7-9-17/h5-9,13-14H,10-12H2,1-4H3/t13-,14+
InChIKeyMLLCTNVJGQBNRZ-OKILXGFUSA-N
MW327.43 g/mol
LogP2.67
Rot. Bonds3

About 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone

1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (PubChem CID 29196845) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
PubChem CID29196845
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H25N3O2/c1-13-11-21(12-14(2)24-13)19(23)10-18-15(3)20-22(16(18)4)17-8-6-5-7-9-17/h5-9,13-14H,10-12H2,1-4H3/t13-,14+
InChIKeyMLLCTNVJGQBNRZ-OKILXGFUSA-N
XLogP2.67
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 133138621
1-(4-aminopiperidin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone;hydrochloride
CID 119376663
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione
CID 27661508
1-(2,6-dimethylmorpholin-4-yl)-2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]ethanone
CID 90507580
2-[1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 119177850
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 124589896
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 99604016
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9225031
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethanone
CID 120749062

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone (CID 29196845) is 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is Cc1nn(-c2ccccc2)c(C)c1CC(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
The InChIKey is MLLCTNVJGQBNRZ-OKILXGFUSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-13-11-21(12-14(2)24-13)19(23)10-18-15(3)20-22(16(18)4)17-8-6-5-7-9-17/h5-9,13-14H,10-12H2,1-4H3/t13-,14+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone?
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone has a molecular weight of 327.43 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 29196845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).