1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one

C20H27N3O2 — CID 97343050

IUPAC1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)C(C)C
InChIInChI=1S/C20H27N3O2/c1-14(2)20(24)22-10-11-25-13-18(22)19-15(3)21-23(16(19)4)12-17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3/t18-/m1/s1
InChIKeyMKIAFQRTXRLIDE-GOSISDBHSA-N
MW341.46 g/mol
LogP3.10
Rot. Bonds4

About 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one

1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one (PubChem CID 97343050) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
PubChem CID97343050
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)C(C)C
InChIInChI=1S/C20H27N3O2/c1-14(2)20(24)22-10-11-25-13-18(22)19-15(3)21-23(16(19)4)12-17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3/t18-/m1/s1
InChIKeyMKIAFQRTXRLIDE-GOSISDBHSA-N
XLogP3.10
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 97342997
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008
methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate
CID 97343044
[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 146131776
(2R)-2-amino-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one;hydrochloride
CID 120874002
3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122066754
2-phenoxy-1-[(3S)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 97256182
1-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)morpholin-4-yl]-3-pyridin-3-ylpropan-1-one
CID 75473692
(2-methylphenyl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471264
1-benzyl-3,5-dimethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 33024736
2-quinolin-3-yl-1-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]ethanone
CID 155949674

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one (CID 97343050) is 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one is Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)C(C)C.
What is the InChIKey of 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one?
The InChIKey is MKIAFQRTXRLIDE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(2)20(24)22-10-11-25-13-18(22)19-15(3)21-23(16(19)4)12-17-8-6-5-7-9-17/h5-9,14,18H,10-13H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one?
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 97343050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).